(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

C19H32O3 — CID 143434356

IUPAC(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
SMILESCC(C)(O)C[C@H]1CO[C@](C)(C2CCC3C(=O)CCC[C@@]32C)C1
InChIInChI=1S/C19H32O3/c1-17(2,21)10-13-11-19(4,22-12-13)16-8-7-14-15(20)6-5-9-18(14,16)3/h13-14,16,21H,5-12H2,1-4H3/t13-,14?,16?,18+,19+/m1/s1
InChIKeyCHWITLVDBJHNSP-IIKOIVAWSA-N
MW308.46 g/mol
LogP3.73
Rot. Bonds3

About (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

(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 (PubChem CID 143434356) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143434356
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(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
SMILESCC(C)(O)C[C@H]1CO[C@](C)(C2CCC3C(=O)CCC[C@@]32C)C1
InChIInChI=1S/C19H32O3/c1-17(2,21)10-13-11-19(4,22-12-13)16-8-7-14-15(20)6-5-9-18(14,16)3/h13-14,16,21H,5-12H2,1-4H3/t13-,14?,16?,18+,19+/m1/s1
InChIKeyCHWITLVDBJHNSP-IIKOIVAWSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

1-[(3S,5S)-5-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol
CID 67998305
lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,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;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane
CID 160605820
(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
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(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
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
CID 143095177
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(1R,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 91481891
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)C[C@H]1CO[C@](C)(C2CCC3C(=O)CCC[C@@]32C)C1.
What is the InChIKey of (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?
The InChIKey is CHWITLVDBJHNSP-IIKOIVAWSA-N. The full InChI is InChI=1S/C19H32O3/c1-17(2,21)10-13-11-19(4,22-12-13)16-8-7-14-15(20)6-5-9-18(14,16)3/h13-14,16,21H,5-12H2,1-4H3/t13-,14?,16?,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 308.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143434356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).