(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane

C34H52O — CID 91082109

IUPAC(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane
SMILESCC.CC.CC.CCC.O[C@H](c1ccccc1)[C@H](Cc1ccccc1)CC1Cc2ccccc2C1
InChIInChI=1S/C25H26O.C3H8.3C2H6/c26-25(21-11-5-2-6-12-21)24(15-19-9-3-1-4-10-19)18-20-16-22-13-7-8-14-23(22)17-20;1-3-2;3*1-2/h1-14,20,24-26H,15-18H2;3H2,1-2H3;3*1-2H3/t24-,25-;;;;/m1..../s1
InChIKeyQDXQAFYUZHKPBA-RVLGAGCASA-N
MW476.79 g/mol
LogP9.88
Rot. Bonds6

About (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane

(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane (PubChem CID 91082109) has the molecular formula C34H52O and a molecular weight of 476.79 g/mol. Its IUPAC name is (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane.

Molecular Properties

Compound Name(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane
PubChem CID91082109
Molecular FormulaC34H52O
Molecular Weight476.79 g/mol
Exact Mass476.40
IUPAC Name(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane
SMILESCC.CC.CC.CCC.O[C@H](c1ccccc1)[C@H](Cc1ccccc1)CC1Cc2ccccc2C1
InChIInChI=1S/C25H26O.C3H8.3C2H6/c26-25(21-11-5-2-6-12-21)24(15-19-9-3-1-4-10-19)18-20-16-22-13-7-8-14-23(22)17-20;1-3-2;3*1-2/h1-14,20,24-26H,15-18H2;3H2,1-2H3;3*1-2H3/t24-,25-;;;;/m1..../s1
InChIKeyQDXQAFYUZHKPBA-RVLGAGCASA-N
XLogP9.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane
CID 91130306
(1R,2S)-2-(diethylaminomethyl)-1-phenylbutan-1-ol
CID 921494
1-phenyl-2-propylpentan-1-ol
CID 82987900
2-(2,3-dihydro-1H-inden-2-yl)-1-methylsulfonylethanol
CID 57038862
2,3-dihydro-1H-inden-2-ylmethanol;ethane
CID 91145840
(1R)-1,2-diphenylethanol
CID 1379022
2,3-dibenzylpentane-1,4-diol
CID 86084378
[2-(cyclohexylmethyl)-3-methylbutyl]benzene
CID 54237378
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol
CID 167593098
(2S)-2-(2,3-dihydro-1H-inden-2-ylamino)-3-phenylpropan-1-ol
CID 102613736
(1S,2S)-2-benzyl-1-phenyl-3,3-bis(tributylstannyl)propan-1-ol
CID 10509574

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane?
The IUPAC name of (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane (CID 91082109) is (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane.
What is the SMILES notation for (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane?
The canonical SMILES for (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane is CC.CC.CC.CCC.O[C@H](c1ccccc1)[C@H](Cc1ccccc1)CC1Cc2ccccc2C1.
What is the InChIKey of (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane?
The InChIKey is QDXQAFYUZHKPBA-RVLGAGCASA-N. The full InChI is InChI=1S/C25H26O.C3H8.3C2H6/c26-25(21-11-5-2-6-12-21)24(15-19-9-3-1-4-10-19)18-20-16-22-13-7-8-14-23(22)17-20;1-3-2;3*1-2/h1-14,20,24-26H,15-18H2;3H2,1-2H3;3*1-2H3/t24-,25-;;;;/m1..../s1.
What are the key properties of (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane?
(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane has a molecular weight of 476.79 g/mol, XLogP of 9.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane is sourced from PubChem (CID 91082109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).