[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate

C38H40O9 — CID 163049758

About [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate

[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate (PubChem CID 163049758) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate.

Molecular Properties

• Compound Name: [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate
• PubChem CID: 163049758
• Molecular Formula: C38H40O9
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.27
• IUPAC Name: [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate
• SMILES: COc1cc(C2CC(OC(=O)Cc3ccc4cc(O)ccc4c3)CC(OC(C)=O)C3Cc4cc(OC)c(O)cc4CC3C2)ccc1O
• InChI: InChI=1S/C38H40O9/c1-21(39)46-35-20-31(47-38(43)11-22-4-5-24-14-30(40)8-6-23(24)10-22)15-26(25-7-9-33(41)36(18-25)44-2)12-29-13-27-17-34(42)37(45-3)19-28(27)16-32(29)35/h4-10,14,17-19,26,29,31-32,35,40-42H,11-13,15-16,20H2,1-3H3
• InChIKey: WXUJKONDDRVJIV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate?

The IUPAC name of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate (CID 163049758) is [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate.

What is the SMILES notation for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate?

The canonical SMILES for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate is COc1cc(C2CC(OC(=O)Cc3ccc4cc(O)ccc4c3)CC(OC(C)=O)C3Cc4cc(OC)c(O)cc4CC3C2)ccc1O.

What is the InChIKey of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate?

The InChIKey is WXUJKONDDRVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O9/c1-21(39)46-35-20-31(47-38(43)11-22-4-5-24-14-30(40)8-6-23(24)10-22)15-26(25-7-9-33(41)36(18-25)44-2)12-29-13-27-17-34(42)37(45-3)19-28(27)16-32(29)35/h4-10,14,17-19,26,29,31-32,35,40-42H,11-13,15-16,20H2,1-3H3.

What are the key properties of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate?

[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate has a molecular weight of 640.73 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate is sourced from PubChem (CID 163049758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).