(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

C20H32O2 — CID 11833658

IUPAC(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CCCC(=O)C(C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C20H32O2/c1-14(8-6-10-18(22)19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h11,14,16H,6-10,12-13H2,1-5H3/t14-,16+,20-/m1/s1
InChIKeyQFQCKIJDTJWUGS-PTSWNOGYSA-N
MW304.47 g/mol
LogP5.11
Rot. Bonds5

About (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 11833658) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID11833658
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CCCC(=O)C(C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C20H32O2/c1-14(8-6-10-18(22)19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h11,14,16H,6-10,12-13H2,1-5H3/t14-,16+,20-/m1/s1
InChIKeyQFQCKIJDTJWUGS-PTSWNOGYSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910669
(3aR,7aS)-7a-methyl-1-[(E,2S)-6-methyl-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910684
CID 59964396
CID 59964396
CID 59964404
CID 59964404
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 18426894
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58581983
(3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142115399
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
[(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate
CID 142965555
[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
CID 10233601

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 11833658) is (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@H](CCCC(=O)C(C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is QFQCKIJDTJWUGS-PTSWNOGYSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(8-6-10-18(22)19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h11,14,16H,6-10,12-13H2,1-5H3/t14-,16+,20-/m1/s1.
What are the key properties of (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 304.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 11833658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).