(1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione

C43H60O7 — CID 132525212

IUPAC(1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
SMILESC=C(C)[C@@H](O)CC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C2O)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C43H60O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,36,38,44-46,48H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+/t32-,33+,36?,38?,41+,42-,43+/m1/s1
InChIKeyHFYZQLQKHPATAJ-HVVXDMBYSA-N
MW688.95 g/mol
LogP8.92
Rot. Bonds15

About (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione

(1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione (PubChem CID 132525212) has the molecular formula C43H60O7 and a molecular weight of 688.95 g/mol. Its IUPAC name is (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
PubChem CID132525212
Molecular FormulaC43H60O7
Molecular Weight688.95 g/mol
Exact Mass688.43
IUPAC Name(1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
SMILESC=C(C)[C@@H](O)CC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C2O)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C43H60O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,36,38,44-46,48H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+/t32-,33+,36?,38?,41+,42-,43+/m1/s1
InChIKeyHFYZQLQKHPATAJ-HVVXDMBYSA-N
XLogP8.92
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione?
The IUPAC name of (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione (CID 132525212) is (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione.
What is the SMILES notation for (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione?
The canonical SMILES for (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione is C=C(C)[C@@H](O)CC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C2O)[C@@]1(C)CCC=C(C)C.
What is the InChIKey of (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione?
The InChIKey is HFYZQLQKHPATAJ-HVVXDMBYSA-N. The full InChI is InChI=1S/C43H60O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,36,38,44-46,48H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+/t32-,33+,36?,38?,41+,42-,43+/m1/s1.
What are the key properties of (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione?
(1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione has a molecular weight of 688.95 g/mol, XLogP of 8.92, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione is sourced from PubChem (CID 132525212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).