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

C38H52O7 — CID 132525217

IUPAC(1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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)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/C38H52O7/c1-22(2)11-10-16-36(9)27(20-29(40)25(7)8)21-37(17-14-23(3)4)33(43)31(32(42)26-12-13-28(39)30(41)19-26)34(44)38(36,35(37)45)18-15-24(5)6/h11-15,19,27,29,31,33,39-41,43H,7,10,16-18,20-21H2,1-6,8-9H3/t27-,29+,31?,33?,36+,37-,38+/m1/s1
InChIKeyJLQHFAWWCGKZJH-QPVASHSWSA-N
MW620.83 g/mol
LogP7.19
Rot. Bonds12

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

(1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione (PubChem CID 132525217) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is (1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
PubChem CID132525217
Molecular FormulaC38H52O7
Molecular Weight620.83 g/mol
Exact Mass620.37
IUPAC Name(1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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)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/C38H52O7/c1-22(2)11-10-16-36(9)27(20-29(40)25(7)8)21-37(17-14-23(3)4)33(43)31(32(42)26-12-13-28(39)30(41)19-26)34(44)38(36,35(37)45)18-15-24(5)6/h11-15,19,27,29,31,33,39-41,43H,7,10,16-18,20-21H2,1-6,8-9H3/t27-,29+,31?,33?,36+,37-,38+/m1/s1
InChIKeyJLQHFAWWCGKZJH-QPVASHSWSA-N
XLogP7.19
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 57.19
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,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione (CID 132525217) is (1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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)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,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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 JLQHFAWWCGKZJH-QPVASHSWSA-N. The full InChI is InChI=1S/C38H52O7/c1-22(2)11-10-16-36(9)27(20-29(40)25(7)8)21-37(17-14-23(3)4)33(43)31(32(42)26-12-13-28(39)30(41)19-26)34(44)38(36,35(37)45)18-15-24(5)6/h11-15,19,27,29,31,33,39-41,43H,7,10,16-18,20-21H2,1-6,8-9H3/t27-,29+,31?,33?,36+,37-,38+/m1/s1.
What are the key properties of (1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-methyl-1,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione?
(1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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 620.83 g/mol, XLogP of 7.19, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enyl]-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 132525217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).