(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H32O2 — CID 58221246

IUPAC(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOC(C)(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H32O2/c1-14(8-6-12-18(2,3)21-5)15-10-11-16-17(20)9-7-13-19(15,16)4/h6,8,14-16H,7,9-13H2,1-5H3/b8-6+/t14-,15+,16-,19+/m0/s1
InChIKeyHBDBXEKYWRKOAK-TWVRCFQJSA-N
MW292.46 g/mol
LogP4.78
Rot. Bonds5

About (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 58221246) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID58221246
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOC(C)(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H32O2/c1-14(8-6-12-18(2,3)21-5)15-10-11-16-17(20)9-7-13-19(15,16)4/h6,8,14-16H,7,9-13H2,1-5H3/b8-6+/t14-,15+,16-,19+/m0/s1
InChIKeyHBDBXEKYWRKOAK-TWVRCFQJSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58672946
1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58673026
(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57111588
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 12020618
(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67681989
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70303794
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 146959621

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 58221246) is (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is COC(C)(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is HBDBXEKYWRKOAK-TWVRCFQJSA-N. The full InChI is InChI=1S/C19H32O2/c1-14(8-6-12-18(2,3)21-5)15-10-11-16-17(20)9-7-13-19(15,16)4/h6,8,14-16H,7,9-13H2,1-5H3/b8-6+/t14-,15+,16-,19+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 292.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 58221246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).