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

C19H34O — CID 68940746

IUPAC(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H34O/c1-13(2)14(3)8-9-15(4)16-10-11-17-18(20)7-6-12-19(16,17)5/h13-17H,6-12H2,1-5H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyNXMQYXQIHOQZFZ-WAXPSYRMSA-N
MW278.48 g/mol
LogP5.48
Rot. Bonds5

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

(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 68940746) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID68940746
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H34O/c1-13(2)14(3)8-9-15(4)16-10-11-17-18(20)7-6-12-19(16,17)5/h13-17H,6-12H2,1-5H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyNXMQYXQIHOQZFZ-WAXPSYRMSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 57200469
(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58420729
5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one
CID 59934874
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 68940746) is (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-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-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is NXMQYXQIHOQZFZ-WAXPSYRMSA-N. The full InChI is InChI=1S/C19H34O/c1-13(2)14(3)8-9-15(4)16-10-11-17-18(20)7-6-12-19(16,17)5/h13-17H,6-12H2,1-5H3/t14-,15+,16+,17-,19+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 278.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 68940746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).