(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

C18H30O2 — CID 59910669

IUPAC(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@@H](CCCC(C)(C)O)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H30O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-,15-,18+/m0/s1
InChIKeyFCIZGGSWBPCIPW-DHSIGJKJSA-N
MW278.44 g/mol
LogP4.27
Rot. Bonds5

About (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 59910669) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID59910669
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@@H](CCCC(C)(C)O)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H30O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-,15-,18+/m0/s1
InChIKeyFCIZGGSWBPCIPW-DHSIGJKJSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 11833658
(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
(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
(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
CID 59964396
CID 59964396
CID 59964404
CID 59964404
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
(1S,3R,10R,13S)-17-[(2S)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59116710
[(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
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
(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one
CID 165366991

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 59910669) is (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@@H](CCCC(C)(C)O)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is FCIZGGSWBPCIPW-DHSIGJKJSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-,15-,18+/m0/s1.
What are the key properties of (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 278.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 59910669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).