1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate

C181H256F12O40S4 — CID 58226018

About 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate

1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate (PubChem CID 58226018) has the molecular formula C181H256F12O40S4 and a molecular weight of 3428.24 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate.

Molecular Properties

• Compound Name: 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate
• PubChem CID: 58226018
• Molecular Formula: C181H256F12O40S4
• Molecular Weight: 3428.24 g/mol
• Exact Mass: 3425.67
• IUPAC Name: 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate
• SMILES: CCCCC(CC)COC(=O)C(C)(C)CC(CC(C)(CSCCC(=O)OCC(COC(=O)CCSCC(C)(CC(CC(C)(C)C(=O)OCC(CC)CCCC)c1ccc(C(C)(C)C)cc1)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)(COC(=O)CCSCC(C)(CC(CC(C)(C)C(=O)OCC(CC)CCCC)c1ccc(C(C)(C)C)cc1)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)COC(=O)CCSCC(C)(CC(CC(C)(C)C(=O)OCC(CC)CCCC)c1ccc(C(C)(C)C)cc1)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C181H256F12O40S4/c1-37-45-49-109(41-5)93-214-145(198)165(25,26)81-121(113-53-61-125(62-54-113)161(13,14)15)85-169(33,149(202)226-137-117-77-129-141(137)230-157(210)174(129,89-117)153(206)222-105(9)178(182,183)184)101-234-73-69-133(194)218-97-173(98-219-134(195)70-74-235-102-170(34,150(203)227-138-118-78-130-142(138)231-158(211)175(130,90-118)154(207)223-106(10)179(185,186)187)86-122(114-55-63-126(64-56-114)162(16,17)18)82-166(27,28)146(199)215-94-110(42-6)50-46-38-2,99-220-135(196)71-75-236-103-171(35,151(204)228-139-119-79-131-143(139)232-159(212)176(131,91-119)155(208)224-107(11)180(188,189)190)87-123(115-57-65-127(66-58-115)163(19,20)21)83-167(29,30)147(200)216-95-111(43-7)51-47-39-3)100-221-136(197)72-76-237-104-172(36,152(205)229-140-120-80-132-144(140)233-160(213)177(132,92-120)156(209)225-108(12)181(191,192)193)88-124(116-59-67-128(68-60-116)164(22,23)24)84-168(31,32)148(201)217-96-112(44-8)52-48-40-4/h53-68,105-112,117-124,129-132,137-144H,37-52,69-104H2,1-36H3
• InChIKey: WHKMSWGNZPSIRU-UHFFFAOYSA-N
• XLogP: 36.68
• TPSA: 526.00 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 92
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3428.24
LogP ≤ 5	36.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate?

The IUPAC name of 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate (CID 58226018) is 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate.

What is the SMILES notation for 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate?

The canonical SMILES for 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate is CCCCC(CC)COC(=O)C(C)(C)CC(CC(C)(CSCCC(=O)OCC(COC(=O)CCSCC(C)(CC(CC(C)(C)C(=O)OCC(CC)CCCC)c1ccc(C(C)(C)C)cc1)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)(COC(=O)CCSCC(C)(CC(CC(C)(C)C(=O)OCC(CC)CCCC)c1ccc(C(C)(C)C)cc1)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)COC(=O)CCSCC(C)(CC(CC(C)(C)C(=O)OCC(CC)CCCC)c1ccc(C(C)(C)C)cc1)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate?

The InChIKey is WHKMSWGNZPSIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C181H256F12O40S4/c1-37-45-49-109(41-5)93-214-145(198)165(25,26)81-121(113-53-61-125(62-54-113)161(13,14)15)85-169(33,149(202)226-137-117-77-129-141(137)230-157(210)174(129,89-117)153(206)222-105(9)178(182,183)184)101-234-73-69-133(194)218-97-173(98-219-134(195)70-74-235-102-170(34,150(203)227-138-118-78-130-142(138)231-158(211)175(130,90-118)154(207)223-106(10)179(185,186)187)86-122(114-55-63-126(64-56-114)162(16,17)18)82-166(27,28)146(199)215-94-110(42-6)50-46-38-2,99-220-135(196)71-75-236-103-171(35,151(204)228-139-119-79-131-143(139)232-159(212)176(131,91-119)155(208)224-107(11)180(188,189)190)87-123(115-57-65-127(66-58-115)163(19,20)21)83-167(29,30)147(200)216-95-111(43-7)51-47-39-3)100-221-136(197)72-76-237-104-172(36,152(205)229-140-120-80-132-144(140)233-160(213)177(132,92-120)156(209)225-108(12)181(191,192)193)88-124(116-59-67-128(68-60-116)164(22,23)24)84-168(31,32)148(201)217-96-112(44-8)52-48-40-4/h53-68,105-112,117-124,129-132,137-144H,37-52,69-104H2,1-36H3.

What are the key properties of 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate?

1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate has a molecular weight of 3428.24 g/mol, XLogP of 36.68, 92 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2-ethylhexyl) 7-O-[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-(4-tert-butylphenyl)-6-[[3-[3-[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxy]-2,2-bis[3-[4-(4-tert-butylphenyl)-7-(2-ethylhexoxy)-2,6,6-trimethyl-7-oxo-2-[[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxycarbonyl]heptyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanylmethyl]-2,2,6-trimethylheptanedioate is sourced from PubChem (CID 58226018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).