(1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C43H58O6 — CID 91898907

IUPAC(1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)C(CC=C(C)C)CC(C=C(C)C)[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O
InChIInChI=1S/C43H58O6/c1-25(2)13-15-30(29(9)10)22-33(21-28(7)8)42-24-32(17-14-26(3)4)41(11,12)43(40(42)49,20-19-27(5)6)39(48)36(38(42)47)37(46)31-16-18-34(44)35(45)23-31/h13-14,16,18-19,21,23,30,32-33,36,44-45H,9,15,17,20,22,24H2,1-8,10-12H3/t30?,32-,33?,36?,42+,43+/m0/s1
InChIKeyKHEXGCFRVSTGQD-MKUJANKXSA-N
MW670.93 g/mol
LogP9.87
Rot. Bonds13

About (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 91898907) has the molecular formula C43H58O6 and a molecular weight of 670.93 g/mol. Its IUPAC name is (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID91898907
Molecular FormulaC43H58O6
Molecular Weight670.93 g/mol
Exact Mass670.42
IUPAC Name(1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)C(CC=C(C)C)CC(C=C(C)C)[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O
InChIInChI=1S/C43H58O6/c1-25(2)13-15-30(29(9)10)22-33(21-28(7)8)42-24-32(17-14-26(3)4)41(11,12)43(40(42)49,20-19-27(5)6)39(48)36(38(42)47)37(46)31-16-18-34(44)35(45)23-31/h13-14,16,18-19,21,23,30,32-33,36,44-45H,9,15,17,20,22,24H2,1-8,10-12H3/t30?,32-,33?,36?,42+,43+/m0/s1
InChIKeyKHEXGCFRVSTGQD-MKUJANKXSA-N
XLogP9.87
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.93
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 91898907) is (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)C(CC=C(C)C)CC(C=C(C)C)[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O.
What is the InChIKey of (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is KHEXGCFRVSTGQD-MKUJANKXSA-N. The full InChI is InChI=1S/C43H58O6/c1-25(2)13-15-30(29(9)10)22-33(21-28(7)8)42-24-32(17-14-26(3)4)41(11,12)43(40(42)49,20-19-27(5)6)39(48)36(38(42)47)37(46)31-16-18-34(44)35(45)23-31/h13-14,16,18-19,21,23,30,32-33,36,44-45H,9,15,17,20,22,24H2,1-8,10-12H3/t30?,32-,33?,36?,42+,43+/m0/s1.
What are the key properties of (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 670.93 g/mol, XLogP of 9.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-3-(3,4-dihydroxybenzoyl)-1-(2,9-dimethyl-6-prop-1-en-2-yldeca-2,8-dien-4-yl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 91898907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).