(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C20H30O2 — CID 70303548

IUPAC(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCc1cccc(O)c1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C20H30O2/c1-14(8-9-15-5-3-6-16(21)13-15)17-10-11-18-19(22)7-4-12-20(17,18)2/h3,5-6,13-14,17-19,21-22H,4,7-12H2,1-2H3/t14?,17-,18+,19+,20-/m1/s1
InChIKeyZLOJDZJXXXLYEY-PSTOSHBPSA-N
MW302.46 g/mol
LogP4.54
Rot. Bonds4

About (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 70303548) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID70303548
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCc1cccc(O)c1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C20H30O2/c1-14(8-9-15-5-3-6-16(21)13-15)17-10-11-18-19(22)7-4-12-20(17,18)2/h3,5-6,13-14,17-19,21-22H,4,7-12H2,1-2H3/t14?,17-,18+,19+,20-/m1/s1
InChIKeyZLOJDZJXXXLYEY-PSTOSHBPSA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
3-[[(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]amino]phenol
CID 155527450
(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
(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
7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22983275
(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
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
(4R,5S,10R,13R,17R)-17-[(2R,5S,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 162700802
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 70303548) is (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-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-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(CCc1cccc(O)c1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is ZLOJDZJXXXLYEY-PSTOSHBPSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(8-9-15-5-3-6-16(21)13-15)17-10-11-18-19(22)7-4-12-20(17,18)2/h3,5-6,13-14,17-19,21-22H,4,7-12H2,1-2H3/t14?,17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 302.46 g/mol, XLogP of 4.54, 4 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-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 70303548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).