(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C18H32O3 — CID 67744340

IUPAC(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(O)COCC(C)(C)[C@H]1CCC2C(=O)CCCC21C
InChIInChI=1S/C18H32O3/c1-16(2,11-21-12-17(3,4)20)15-9-8-13-14(19)7-6-10-18(13,15)5/h13,15,20H,6-12H2,1-5H3/t13?,15-,18?/m1/s1
InChIKeyOUYPCPXEFRJZNV-NSWWBONSSA-N
MW296.45 g/mol
LogP3.59
Rot. Bonds5

About (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 67744340) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID67744340
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(O)COCC(C)(C)[C@H]1CCC2C(=O)CCCC21C
InChIInChI=1S/C18H32O3/c1-16(2,11-21-12-17(3,4)20)15-9-8-13-14(19)7-6-10-18(13,15)5/h13,15,20H,6-12H2,1-5H3/t13?,15-,18?/m1/s1
InChIKeyOUYPCPXEFRJZNV-NSWWBONSSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67744321
(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
(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70880092
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143434356
(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
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
CID 143095177
(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
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 67744340) is (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(O)COCC(C)(C)[C@H]1CCC2C(=O)CCCC21C.
What is the InChIKey of (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is OUYPCPXEFRJZNV-NSWWBONSSA-N. The full InChI is InChI=1S/C18H32O3/c1-16(2,11-21-12-17(3,4)20)15-9-8-13-14(19)7-6-10-18(13,15)5/h13,15,20H,6-12H2,1-5H3/t13?,15-,18?/m1/s1.
What are the key properties of (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 296.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 67744340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).