[(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate

C76H98O17 — CID 88554228

About [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate

[(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate (PubChem CID 88554228) has the molecular formula C76H98O17 and a molecular weight of 1283.60 g/mol. Its IUPAC name is [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate
• PubChem CID: 88554228
• Molecular Formula: C76H98O17
• Molecular Weight: 1283.60 g/mol
• Exact Mass: 1282.68
• IUPAC Name: [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate
• SMILES: C=CCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O[C@H]3CC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3C)C2O[C@@H]2OC(C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](C)C1C
• InChI: InChI=1S/C76H98O17/c1-9-10-11-12-13-29-40-80-73-52(5)51(4)66(63(89-73)47-79-42-56-30-19-14-20-31-56)91-76-72(70(68-64(90-76)48-85-74(92-68)60-38-27-18-28-39-60)88-62-41-61(46-81-54(7)77)65(87-55(8)78)50(3)49(62)2)93-75-71(84-45-59-36-25-17-26-37-59)69(83-44-58-34-23-16-24-35-58)67(53(6)86-75)82-43-57-32-21-15-22-33-57/h9,14-28,30-39,49-53,61-76H,1,10-13,29,40-48H2,2-8H3/t49?,50-,51-,52?,53?,61?,62+,63?,64?,65-,66+,67-,68+,69+,70+,71?,72?,73-,74?,75+,76+/m1/s1
• InChIKey: PCVJEQGOASCJDY-NLJJAOAPSA-N
• XLogP: 13.00
• TPSA: 172.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.60
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate?

The IUPAC name of [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate (CID 88554228) is [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate.

What is the SMILES notation for [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate?

The canonical SMILES for [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate is C=CCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O[C@H]3CC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3C)C2O[C@@H]2OC(C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](C)C1C.

What is the InChIKey of [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate?

The InChIKey is PCVJEQGOASCJDY-NLJJAOAPSA-N. The full InChI is InChI=1S/C76H98O17/c1-9-10-11-12-13-29-40-80-73-52(5)51(4)66(63(89-73)47-79-42-56-30-19-14-20-31-56)91-76-72(70(68-64(90-76)48-85-74(92-68)60-38-27-18-28-39-60)88-62-41-61(46-81-54(7)77)65(87-55(8)78)50(3)49(62)2)93-75-71(84-45-59-36-25-17-26-37-59)69(83-44-58-34-23-16-24-35-58)67(53(6)86-75)82-43-57-32-21-15-22-33-57/h9,14-28,30-39,49-53,61-76H,1,10-13,29,40-48H2,2-8H3/t49?,50-,51-,52?,53?,61?,62+,63?,64?,65-,66+,67-,68+,69+,70+,71?,72?,73-,74?,75+,76+/m1/s1.

What are the key properties of [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate?

[(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate has a molecular weight of 1283.60 g/mol, XLogP of 13.00, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 88554228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).