(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

C20H34O5 — CID 70184446

IUPAC(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
SMILESCC(=O)OC1CCC[C@]2(C)C1CC[C@@H]2[C@H](C)CCC[C@@](C)(O)C(=O)O
InChIInChI=1S/C20H34O5/c1-13(7-5-12-20(4,24)18(22)23)15-9-10-16-17(25-14(2)21)8-6-11-19(15,16)3/h13,15-17,24H,5-12H2,1-4H3,(H,22,23)/t13-,15-,16?,17?,19+,20-/m1/s1
InChIKeyJZAQHOKMYULRCO-RCFJFRHVSA-N
MW354.49 g/mol
LogP3.78
Rot. Bonds7

About (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

(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 (PubChem CID 70184446) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70184446
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(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
SMILESCC(=O)OC1CCC[C@]2(C)C1CC[C@@H]2[C@H](C)CCC[C@@](C)(O)C(=O)O
InChIInChI=1S/C20H34O5/c1-13(7-5-12-20(4,24)18(22)23)15-9-10-16-17(25-14(2)21)8-6-11-19(15,16)3/h13,15-17,24H,5-12H2,1-4H3,(H,22,23)/t13-,15-,16?,17?,19+,20-/m1/s1
InChIKeyJZAQHOKMYULRCO-RCFJFRHVSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoate
CID 57270697
[(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
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(4S,7aR)-7a-methyl-1-(2,3,10-trihydroxy-2,10-dimethylundecan-6-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 58828505
[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59045693
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
[(1R,4S,7aR)-1-[(6R)-10-hydroxy-2-(2-hydroxypropan-2-yloxy)-2,10-dimethyl-3-methylideneundecan-6-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 143226975
(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
[(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
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC1CCC[C@]2(C)C1CC[C@@H]2[C@H](C)CCC[C@@](C)(O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is JZAQHOKMYULRCO-RCFJFRHVSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(7-5-12-20(4,24)18(22)23)15-9-10-16-17(25-14(2)21)8-6-11-19(15,16)3/h13,15-17,24H,5-12H2,1-4H3,(H,22,23)/t13-,15-,16?,17?,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70184446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).