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

C17H28O — CID 143126717

IUPAC(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC(C)C/C=C/[C@H](C)C1CC[C@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C17H28O/c1-12(2)6-4-7-13(3)14-10-11-16-15(14)8-5-9-17(16)18/h4,7,12-16H,5-6,8-11H2,1-3H3/b7-4+/t13-,14?,15+,16+/m0/s1
InChIKeyPVASMZFTZQQPPD-HAPJHLHTSA-N
MW248.41 g/mol
LogP4.62
Rot. Bonds4

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

(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 143126717) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID143126717
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC(C)C/C=C/[C@H](C)C1CC[C@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C17H28O/c1-12(2)6-4-7-13(3)14-10-11-16-15(14)8-5-9-17(16)18/h4,7,12-16H,5-6,8-11H2,1-3H3/b7-4+/t13-,14?,15+,16+/m0/s1
InChIKeyPVASMZFTZQQPPD-HAPJHLHTSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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
(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
2-(2-methylpropylsulfanyl)cyclopentan-1-one
CID 43412809
2-[(E)-4-(2-oxocyclopentyl)but-2-enyl]cyclopentan-1-one
CID 166722235
2-[methyl(2-methylpropyl)amino]cyclopentan-1-one
CID 43795675
(10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156528639
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 143126717) is (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CC(C)C/C=C/[C@H](C)C1CC[C@H]2C(=O)CCC[C@H]12.
What is the InChIKey of (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is PVASMZFTZQQPPD-HAPJHLHTSA-N. The full InChI is InChI=1S/C17H28O/c1-12(2)6-4-7-13(3)14-10-11-16-15(14)8-5-9-17(16)18/h4,7,12-16H,5-6,8-11H2,1-3H3/b7-4+/t13-,14?,15+,16+/m0/s1.
What are the key properties of (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 248.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 143126717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).