[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C138H204O30 — CID 118907163

About [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 118907163) has the molecular formula C138H204O30 and a molecular weight of 2343.12 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 118907163
• Molecular Formula: C138H204O30
• Molecular Weight: 2343.12 g/mol
• Exact Mass: 2341.44
• IUPAC Name: [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(CCC(=O)OC2C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C2OC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C138H204O30/c1-121(2,3)85-67-79(68-86(122(4,5)6)103(85)157-115(145)163-133(37,38)39)55-61-97(139)151-109-110(152-98(140)62-56-80-69-87(123(7,8)9)104(88(70-80)124(10,11)12)158-116(146)164-134(40,41)42)112(154-100(142)64-58-82-73-91(127(19,20)21)106(92(74-82)128(22,23)24)160-118(148)166-136(46,47)48)114(156-102(144)66-60-84-77-95(131(31,32)33)108(96(78-84)132(34,35)36)162-120(150)168-138(52,53)54)113(155-101(143)65-59-83-75-93(129(25,26)27)107(94(76-83)130(28,29)30)161-119(149)167-137(49,50)51)111(109)153-99(141)63-57-81-71-89(125(13,14)15)105(90(72-81)126(16,17)18)159-117(147)165-135(43,44)45/h67-78,109-114H,55-66H2,1-54H3
• InChIKey: YYNUDXPTDZBYCJ-UHFFFAOYSA-N
• XLogP: 32.72
• TPSA: 370.98 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2343.12
LogP ≤ 5	32.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The IUPAC name of [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 118907163) is [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

What is the SMILES notation for [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The canonical SMILES for [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(CCC(=O)OC2C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C(OC(=O)CCc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)C2OC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.

What is the InChIKey of [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The InChIKey is YYNUDXPTDZBYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H204O30/c1-121(2,3)85-67-79(68-86(122(4,5)6)103(85)157-115(145)163-133(37,38)39)55-61-97(139)151-109-110(152-98(140)62-56-80-69-87(123(7,8)9)104(88(70-80)124(10,11)12)158-116(146)164-134(40,41)42)112(154-100(142)64-58-82-73-91(127(19,20)21)106(92(74-82)128(22,23)24)160-118(148)166-136(46,47)48)114(156-102(144)66-60-84-77-95(131(31,32)33)108(96(78-84)132(34,35)36)162-120(150)168-138(52,53)54)113(155-101(143)65-59-83-75-93(129(25,26)27)107(94(76-83)130(28,29)30)161-119(149)167-137(49,50)51)111(109)153-99(141)63-57-81-71-89(125(13,14)15)105(90(72-81)126(16,17)18)159-117(147)165-135(43,44)45/h67-78,109-114H,55-66H2,1-54H3.

What are the key properties of [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 2343.12 g/mol, XLogP of 32.72, 30 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 118907163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).