(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one

C15H24O3 — CID 163679039

IUPAC(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCOC(OC)[C@@H](C)[C@H]1CC[C@H]2C(=O)C=CC[C@]12C
InChIInChI=1S/C15H24O3/c1-10(14(17-3)18-4)11-7-8-12-13(16)6-5-9-15(11,12)2/h5-6,10-12,14H,7-9H2,1-4H3/t10-,11+,12-,15+/m0/s1
InChIKeyJJGCOIPVYCGCPC-OZTPJHRESA-N
MW252.35 g/mol
LogP2.80
Rot. Bonds4

About (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one (PubChem CID 163679039) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
PubChem CID163679039
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCOC(OC)[C@@H](C)[C@H]1CC[C@H]2C(=O)C=CC[C@]12C
InChIInChI=1S/C15H24O3/c1-10(14(17-3)18-4)11-7-8-12-13(16)6-5-9-15(11,12)2/h5-6,10-12,14H,7-9H2,1-4H3/t10-,11+,12-,15+/m0/s1
InChIKeyJJGCOIPVYCGCPC-OZTPJHRESA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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4-[Methoxy(2,2,2-trifluoroethoxy)methyl]spiro[4.5]deca-6,8-dien-10-one
CID 177853729
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
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CID 11807157
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CID 14467503
methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 134966011
methyl (1S,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 135042821
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 138981204
(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one
CID 59761075
(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 10085739
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one (CID 163679039) is (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one is COC(OC)[C@@H](C)[C@H]1CC[C@H]2C(=O)C=CC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
The InChIKey is JJGCOIPVYCGCPC-OZTPJHRESA-N. The full InChI is InChI=1S/C15H24O3/c1-10(14(17-3)18-4)11-7-8-12-13(16)6-5-9-15(11,12)2/h5-6,10-12,14H,7-9H2,1-4H3/t10-,11+,12-,15+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one has a molecular weight of 252.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 163679039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).