[(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate

C₄₃H₄₆O₈ — CID 163100859

About [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate

[(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate (PubChem CID 163100859) has the molecular formula C₄₃H₄₆O₈ and a molecular weight of 690.83 g/mol. Its IUPAC name is [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate.

Molecular Properties

• Compound Name: [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate
• PubChem CID: 163100859
• Molecular Formula: C₄₃H₄₆O₈
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.32
• IUPAC Name: [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate
• SMILES: COc1cc([C@@H]2C[C@H](OC(=O)CCc3ccccc3)C[C@@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@@]3(/C=C/c3ccccc3)C2)ccc1O
• InChI: InChI=1S/C43H46O8/c1-28(44)50-39-25-35(51-42(47)17-14-29-10-6-4-7-11-29)20-33(31-15-16-37(45)40(23-31)48-2)26-43(19-18-30-12-8-5-9-13-30)27-34-22-38(46)41(49-3)24-32(34)21-36(39)43/h4-13,15-16,18-19,22-24,33,35-36,39,45-46H,14,17,20-21,25-27H2,1-3H3/b19-18+/t33-,35+,36+,39-,43-/m1/s1
• InChIKey: LIAMVTTYYTVDPB-APKSUSAVSA-N
• XLogP: 7.97
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate?

The IUPAC name of [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate (CID 163100859) is [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate.

What is the SMILES notation for [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate?

The canonical SMILES for [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate is COc1cc([C@@H]2C[C@H](OC(=O)CCc3ccccc3)C[C@@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@@]3(/C=C/c3ccccc3)C2)ccc1O.

What is the InChIKey of [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate?

The InChIKey is LIAMVTTYYTVDPB-APKSUSAVSA-N. The full InChI is InChI=1S/C43H46O8/c1-28(44)50-39-25-35(51-42(47)17-14-29-10-6-4-7-11-29)20-33(31-15-16-37(45)40(23-31)48-2)26-43(19-18-30-12-8-5-9-13-30)27-34-22-38(46)41(49-3)24-32(34)21-36(39)43/h4-13,15-16,18-19,22-24,33,35-36,39,45-46H,14,17,20-21,25-27H2,1-3H3/b19-18+/t33-,35+,36+,39-,43-/m1/s1.

What are the key properties of [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate?

[(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate has a molecular weight of 690.83 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate is sourced from PubChem (CID 163100859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163100859 — identifiers, structure, computed properties (public domain)

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