(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

C18H30O — CID 90701468

IUPAC(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC(C)[C@@H](C)C=C[C@H](C)C1CC[C@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C18H30O/c1-12(2)13(3)8-9-14(4)15-10-11-17-16(15)6-5-7-18(17)19/h8-9,12-17H,5-7,10-11H2,1-4H3/t13-,14-,15?,16+,17+/m0/s1
InChIKeyHKDFIZNJOXNUHI-QNXPBFSTSA-N
MW262.44 g/mol
LogP4.87
Rot. Bonds4

About (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 90701468) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID90701468
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC(C)[C@@H](C)C=C[C@H](C)C1CC[C@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C18H30O/c1-12(2)13(3)8-9-14(4)15-10-11-17-16(15)6-5-7-18(17)19/h8-9,12-17H,5-7,10-11H2,1-4H3/t13-,14-,15?,16+,17+/m0/s1
InChIKeyHKDFIZNJOXNUHI-QNXPBFSTSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one with MolForge

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Related Compounds

(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 143126717
(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 59108062
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
2-(2,5-dimethylhexyl)cyclopentan-1-one
CID 54572047
2-(2-hydroxypropyl)cyclopentan-1-one
CID 79429477
1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
CID 163388924
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
2-[(Z)-3-methylbut-1-enyl]cyclopentan-1-one
CID 173162094
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
(2S)-2-[(2R)-but-3-en-2-yl]cyclopentan-1-one
CID 134840433

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 90701468) is (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CC(C)[C@@H](C)C=C[C@H](C)C1CC[C@H]2C(=O)CCC[C@H]12.
What is the InChIKey of (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is HKDFIZNJOXNUHI-QNXPBFSTSA-N. The full InChI is InChI=1S/C18H30O/c1-12(2)13(3)8-9-14(4)15-10-11-17-16(15)6-5-7-18(17)19/h8-9,12-17H,5-7,10-11H2,1-4H3/t13-,14-,15?,16+,17+/m0/s1.
What are the key properties of (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 262.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 90701468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).