[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

C20H28O3 — CID 59979212

IUPAC[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
SMILESC[C@@H](CO)[C@H]1CC[C@H]2C(OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C20H28O3/c1-14(13-21)16-10-11-17-18(9-6-12-20(16,17)2)23-19(22)15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3/t14-,16+,17-,18?,20+/m0/s1
InChIKeyYDGDTMZQDFVDCD-SXIZTIDOSA-N
MW316.44 g/mol
LogP4.06
Rot. Bonds4

About [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (PubChem CID 59979212) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
PubChem CID59979212
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
SMILESC[C@@H](CO)[C@H]1CC[C@H]2C(OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C20H28O3/c1-14(13-21)16-10-11-17-18(9-6-12-20(16,17)2)23-19(22)15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3/t14-,16+,17-,18?,20+/m0/s1
InChIKeyYDGDTMZQDFVDCD-SXIZTIDOSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate 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

[(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
[(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
[(1R,3aR,7aR)-1-[(2S,6S)-6-hydroxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 91320457
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 10692501
[(3S,8S,9S,10S,13S,14S,17S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167439
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167438
[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59142183
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
CID 133268447
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139613266

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The IUPAC name of [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (CID 59979212) is [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.
What is the SMILES notation for [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The canonical SMILES for [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is C[C@@H](CO)[C@H]1CC[C@H]2C(OC(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The InChIKey is YDGDTMZQDFVDCD-SXIZTIDOSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(13-21)16-10-11-17-18(9-6-12-20(16,17)2)23-19(22)15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3/t14-,16+,17-,18?,20+/m0/s1.
What are the key properties of [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate has a molecular weight of 316.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is sourced from PubChem (CID 59979212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).