6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one

C19H34O3 — CID 70935598

IUPAC6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
SMILESCOC1CCC[C@]2(C)C(C(C)CCC(=O)C(C)(C)O)CCC12
InChIInChI=1S/C19H34O3/c1-13(8-11-17(20)18(2,3)21)14-9-10-15-16(22-5)7-6-12-19(14,15)4/h13-16,21H,6-12H2,1-5H3/t13?,14?,15?,16?,19-/m1/s1
InChIKeyZDEGIZZDXWHXLD-FYFWZASSSA-N
MW310.48 g/mol
LogP3.97
Rot. Bonds6

About 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one

6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one (PubChem CID 70935598) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one.

Molecular Properties

Compound Name6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
PubChem CID70935598
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
SMILESCOC1CCC[C@]2(C)C(C(C)CCC(=O)C(C)(C)O)CCC12
InChIInChI=1S/C19H34O3/c1-13(8-11-17(20)18(2,3)21)14-9-10-15-16(22-5)7-6-12-19(14,15)4/h13-16,21H,6-12H2,1-5H3/t13?,14?,15?,16?,19-/m1/s1
InChIKeyZDEGIZZDXWHXLD-FYFWZASSSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935610
6-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 140656100
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
CID 70935603
7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one
CID 140656104
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 22817649
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 101016895
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
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
methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
[(1R,3aR,4S,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 67747448
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428

Frequently Asked Questions

What is the IUPAC name of 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
The IUPAC name of 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one (CID 70935598) is 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one.
What is the SMILES notation for 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
The canonical SMILES for 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one is COC1CCC[C@]2(C)C(C(C)CCC(=O)C(C)(C)O)CCC12.
What is the InChIKey of 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
The InChIKey is ZDEGIZZDXWHXLD-FYFWZASSSA-N. The full InChI is InChI=1S/C19H34O3/c1-13(8-11-17(20)18(2,3)21)14-9-10-15-16(22-5)7-6-12-19(14,15)4/h13-16,21H,6-12H2,1-5H3/t13?,14?,15?,16?,19-/m1/s1.
What are the key properties of 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one has a molecular weight of 310.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one is sourced from PubChem (CID 70935598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).