(1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C32H40O4 — CID 44565754

IUPAC(1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)/C(=C(/O)c3ccccc3)C(=O)[C@](C=C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C32H40O4/c1-20(2)14-15-24-19-31(17-16-21(3)4)27(34)25(26(33)23-12-10-9-11-13-23)28(35)32(29(31)36,18-22(5)6)30(24,7)8/h9-14,16,18,24,33H,15,17,19H2,1-8H3/b26-25-/t24-,31-,32+/m0/s1
InChIKeyNYYZFIZSISQZIP-QXDKVTENSA-N
MW488.67 g/mol
LogP7.37
Rot. Bonds6

About (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 44565754) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID44565754
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)/C(=C(/O)c3ccccc3)C(=O)[C@](C=C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C32H40O4/c1-20(2)14-15-24-19-31(17-16-21(3)4)27(34)25(26(33)23-12-10-9-11-13-23)28(35)32(29(31)36,18-22(5)6)30(24,7)8/h9-14,16,18,24,33H,15,17,19H2,1-8H3/b26-25-/t24-,31-,32+/m0/s1
InChIKeyNYYZFIZSISQZIP-QXDKVTENSA-N
XLogP7.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione with MolForge

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Related Compounds

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3-[Hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 44565754) is (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)/C(=C(/O)c3ccccc3)C(=O)[C@](C=C(C)C)(C2=O)C1(C)C.
What is the InChIKey of (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is NYYZFIZSISQZIP-QXDKVTENSA-N. The full InChI is InChI=1S/C32H40O4/c1-20(2)14-15-24-19-31(17-16-21(3)4)27(34)25(26(33)23-12-10-9-11-13-23)28(35)32(29(31)36,18-22(5)6)30(24,7)8/h9-14,16,18,24,33H,15,17,19H2,1-8H3/b26-25-/t24-,31-,32+/m0/s1.
What are the key properties of (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 488.67 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 44565754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).