(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C23H32O2 — CID 20638394

IUPAC(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@@H](C#Cc1ccccc1C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C23H32O2/c1-16(11-12-17-8-5-6-9-19(17)22(2,3)25)18-13-14-20-21(24)10-7-15-23(18,20)4/h5-6,8-9,16,18,20-21,24-25H,7,10,13-15H2,1-4H3/t16-,18+,20-,21-,23+/m0/s1
InChIKeyKJUSYQUOPVQSLV-WVZWDQLJSA-N
MW340.51 g/mol
LogP4.48
Rot. Bonds2

About (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 20638394) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID20638394
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@@H](C#Cc1ccccc1C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C23H32O2/c1-16(11-12-17-8-5-6-9-19(17)22(2,3)25)18-13-14-20-21(24)10-7-15-23(18,20)4/h5-6,8-9,16,18,20-21,24-25H,7,10,13-15H2,1-4H3/t16-,18+,20-,21-,23+/m0/s1
InChIKeyKJUSYQUOPVQSLV-WVZWDQLJSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Launch Full Analysis

Related Compounds

1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22121818
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59084022
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile
CID 144544087
(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59880304
(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
(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187163
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 143026027
(1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57056329

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 20638394) is (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@@H](C#Cc1ccccc1C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is KJUSYQUOPVQSLV-WVZWDQLJSA-N. The full InChI is InChI=1S/C23H32O2/c1-16(11-12-17-8-5-6-9-19(17)22(2,3)25)18-13-14-20-21(24)10-7-15-23(18,20)4/h5-6,8-9,16,18,20-21,24-25H,7,10,13-15H2,1-4H3/t16-,18+,20-,21-,23+/m0/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 340.51 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 20638394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).