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

C19H34O4 — CID 70935603

IUPAC6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
SMILESCOC1CCC[C@]2(C)C(C(C)CC(O)C(=O)C(C)(C)O)CCC12
InChIInChI=1S/C19H34O4/c1-12(11-15(20)17(21)18(2,3)22)13-8-9-14-16(23-5)7-6-10-19(13,14)4/h12-16,20,22H,6-11H2,1-5H3/t12?,13?,14?,15?,16?,19-/m1/s1
InChIKeyOWCVWLSHKNCATO-HXDXRCNISA-N
MW326.48 g/mol
LogP2.94
Rot. Bonds6

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

6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one (PubChem CID 70935603) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one.

Molecular Properties

Compound Name6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
PubChem CID70935603
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
SMILESCOC1CCC[C@]2(C)C(C(C)CC(O)C(=O)C(C)(C)O)CCC12
InChIInChI=1S/C19H34O4/c1-12(11-15(20)17(21)18(2,3)22)13-8-9-14-16(23-5)7-6-10-19(13,14)4/h12-16,20,22H,6-11H2,1-5H3/t12?,13?,14?,15?,16?,19-/m1/s1
InChIKeyOWCVWLSHKNCATO-HXDXRCNISA-N
XLogP2.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
(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
[(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
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
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
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
[(2S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 2,2-dimethylpropanoate
CID 68939165
[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 88901434
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
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598317

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]-2,4-dihydroxy-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]-2,4-dihydroxy-2-methylheptan-3-one (CID 70935603) is 6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-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]-2,4-dihydroxy-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]-2,4-dihydroxy-2-methylheptan-3-one is COC1CCC[C@]2(C)C(C(C)CC(O)C(=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]-2,4-dihydroxy-2-methylheptan-3-one?
The InChIKey is OWCVWLSHKNCATO-HXDXRCNISA-N. The full InChI is InChI=1S/C19H34O4/c1-12(11-15(20)17(21)18(2,3)22)13-8-9-14-16(23-5)7-6-10-19(13,14)4/h12-16,20,22H,6-11H2,1-5H3/t12?,13?,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]-2,4-dihydroxy-2-methylheptan-3-one?
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one has a molecular weight of 326.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2,4-dihydroxy-2-methylheptan-3-one is sourced from PubChem (CID 70935603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).