(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

C30H46O2 — CID 10094698

IUPAC(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H46O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h10-11,13-14,24-26,32H,9,12,15-19H2,1-8H3/b14-10+,21-13+,27-22+/t24-,25-,26-,29-,30-/m0/s1
InChIKeyYSFGMSKQXKVXAR-HXXDOKHASA-N
MW438.70 g/mol
LogP7.74
Rot. Bonds5

About (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one (PubChem CID 10094698) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
PubChem CID10094698
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H46O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h10-11,13-14,24-26,32H,9,12,15-19H2,1-8H3/b14-10+,21-13+,27-22+/t24-,25-,26-,29-,30-/m0/s1
InChIKeyYSFGMSKQXKVXAR-HXXDOKHASA-N
XLogP7.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The IUPAC name of (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one (CID 10094698) is (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one.
What is the SMILES notation for (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The canonical SMILES for (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one is CC(C)=CCC/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The InChIKey is YSFGMSKQXKVXAR-HXXDOKHASA-N. The full InChI is InChI=1S/C30H46O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h10-11,13-14,24-26,32H,9,12,15-19H2,1-8H3/b14-10+,21-13+,27-22+/t24-,25-,26-,29-,30-/m0/s1.
What are the key properties of (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one has a molecular weight of 438.70 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 10094698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).