(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C29H38O7 — CID 118707630

IUPAC(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C29H38O7/c1-18(14-17-30)12-13-22-19(2)23(35-20(3)31)24(36-26(32)21-10-7-6-8-11-21)25-28(22,4)15-9-16-29(25,5)27(33)34/h6-8,10-11,14,22-25,30H,2,9,12-13,15-17H2,1,3-5H3,(H,33,34)/b18-14+/t22-,23+,24-,25-,28-,29+/m1/s1
InChIKeyGIZWHSIXXJICSK-NFSQIVDPSA-N
MW498.62 g/mol
LogP4.95
Rot. Bonds8

About (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 118707630) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID118707630
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C29H38O7/c1-18(14-17-30)12-13-22-19(2)23(35-20(3)31)24(36-26(32)21-10-7-6-8-11-21)25-28(22,4)15-9-16-29(25,5)27(33)34/h6-8,10-11,14,22-25,30H,2,9,12-13,15-17H2,1,3-5H3,(H,33,34)/b18-14+/t22-,23+,24-,25-,28-,29+/m1/s1
InChIKeyGIZWHSIXXJICSK-NFSQIVDPSA-N
XLogP4.95
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 118707630) is (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is GIZWHSIXXJICSK-NFSQIVDPSA-N. The full InChI is InChI=1S/C29H38O7/c1-18(14-17-30)12-13-22-19(2)23(35-20(3)31)24(36-26(32)21-10-7-6-8-11-21)25-28(22,4)15-9-16-29(25,5)27(33)34/h6-8,10-11,14,22-25,30H,2,9,12-13,15-17H2,1,3-5H3,(H,33,34)/b18-14+/t22-,23+,24-,25-,28-,29+/m1/s1.
What are the key properties of (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 118707630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).