(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol

C28H42O6 — CID 141460140

IUPAC(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCC(O)(Cc1cccc(C(C)C)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(C)C)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H42O6/c1-6-27(33,15-20-9-7-11-22(13-20)18(2)3)26(32)28(34,25(31)24(30)17-29)16-21-10-8-12-23(14-21)19(4)5/h7-14,18-19,24-26,29-34H,6,15-17H2,1-5H3/t24-,25+,26+,27?,28+/m0/s1
InChIKeyZROJVROROCIQRG-XKXYPLPJSA-N
MW474.64 g/mol
LogP2.67
Rot. Bonds12

About (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol (PubChem CID 141460140) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
PubChem CID141460140
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCC(O)(Cc1cccc(C(C)C)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(C)C)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H42O6/c1-6-27(33,15-20-9-7-11-22(13-20)18(2)3)26(32)28(34,25(31)24(30)17-29)16-21-10-8-12-23(14-21)19(4)5/h7-14,18-19,24-26,29-34H,6,15-17H2,1-5H3/t24-,25+,26+,27?,28+/m0/s1
InChIKeyZROJVROROCIQRG-XKXYPLPJSA-N
XLogP2.67
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459713
(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
CID 141459858
(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459837
(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol
CID 141459658
(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459715
(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459627
1-(3-propan-2-ylphenyl)propan-2-ol
CID 21243708
(1R,2R,3S)-3-benzyl-2-methyl-1-phenylpentane-1,3-diol
CID 11055205
1-(3-propan-2-ylphenyl)ethane-1,2-diol
CID 155397805
1-(2-methyl-2-phenylpropyl)-3-propan-2-ylbenzene
CID 145484957
2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pentan-3-ol
CID 65146705
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol (CID 141460140) is (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol is CCC(O)(Cc1cccc(C(C)C)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(C)C)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The InChIKey is ZROJVROROCIQRG-XKXYPLPJSA-N. The full InChI is InChI=1S/C28H42O6/c1-6-27(33,15-20-9-7-11-22(13-20)18(2)3)26(32)28(34,25(31)24(30)17-29)16-21-10-8-12-23(14-21)19(4)5/h7-14,18-19,24-26,29-34H,6,15-17H2,1-5H3/t24-,25+,26+,27?,28+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol has a molecular weight of 474.64 g/mol, XLogP of 2.67, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).