methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate

C19H32O4 — CID 57043078

IUPACmethyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCOC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C19H32O4/c1-13(7-5-12-19(3,22)17(21)23-4)14-9-10-15-16(20)8-6-11-18(14,15)2/h13-15,22H,5-12H2,1-4H3/t13-,14-,15?,18-,19-/m1/s1
InChIKeyAJLFAMVIAMULMP-SYKOPCQESA-N
MW324.46 g/mol
LogP3.50
Rot. Bonds6

About methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate

methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate (PubChem CID 57043078) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
PubChem CID57043078
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCOC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C19H32O4/c1-13(7-5-12-19(3,22)17(21)23-4)14-9-10-15-16(20)8-6-11-18(14,15)2/h13-15,22H,5-12H2,1-4H3/t13-,14-,15?,18-,19-/m1/s1
InChIKeyAJLFAMVIAMULMP-SYKOPCQESA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58420729
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57021321
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate
CID 71110185
(1R,3aR,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174105723
(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71084663
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate (CID 57043078) is methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate.
What is the SMILES notation for methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The canonical SMILES for methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate is COC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The InChIKey is AJLFAMVIAMULMP-SYKOPCQESA-N. The full InChI is InChI=1S/C19H32O4/c1-13(7-5-12-19(3,22)17(21)23-4)14-9-10-15-16(20)8-6-11-18(14,15)2/h13-15,22H,5-12H2,1-4H3/t13-,14-,15?,18-,19-/m1/s1.
What are the key properties of methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate has a molecular weight of 324.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate is sourced from PubChem (CID 57043078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).