(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H38O — CID 143647415

IUPAC(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC/C=C\C[C@](C)(CCCC(C)C)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C22H38O/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5/h6-7,17-18,20H,8-16H2,1-5H3/b7-6-/t18?,20-,21-,22+/m1/s1
InChIKeyNZJDSXMOCIFYJY-AZGSXMHNSA-N
MW318.55 g/mol
LogP6.57
Rot. Bonds7

About (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 143647415) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID143647415
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC/C=C\C[C@](C)(CCCC(C)C)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C22H38O/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5/h6-7,17-18,20H,8-16H2,1-5H3/b7-6-/t18?,20-,21-,22+/m1/s1
InChIKeyNZJDSXMOCIFYJY-AZGSXMHNSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(1R,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647537
(1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647417
(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143647439
(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647405
(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71021053
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
(7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 87500099
(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 91270907
(1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59274931
(1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol
CID 143298721
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 90981406

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 143647415) is (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C/C=C\C[C@](C)(CCCC(C)C)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is NZJDSXMOCIFYJY-AZGSXMHNSA-N. The full InChI is InChI=1S/C22H38O/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5/h6-7,17-18,20H,8-16H2,1-5H3/b7-6-/t18?,20-,21-,22+/m1/s1.
What are the key properties of (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 318.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 143647415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).