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

C28H42O6 — CID 141459627

IUPAC(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCC(O)(Cc1cc(C)cc(C)c1C)[C@@H](O)[C@@](O)(Cc1cc(C)cc(C)c1C)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H42O6/c1-8-27(33,13-22-11-16(2)9-18(4)20(22)6)26(32)28(34,25(31)24(30)15-29)14-23-12-17(3)10-19(5)21(23)7/h9-12,24-26,29-34H,8,13-15H2,1-7H3/t24-,25+,26+,27?,28+/m0/s1
InChIKeyRXKHBGFIAKZYAC-XKXYPLPJSA-N
MW474.64 g/mol
LogP2.27
Rot. Bonds10

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

(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol (PubChem CID 141459627) 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[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
PubChem CID141459627
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCC(O)(Cc1cc(C)cc(C)c1C)[C@@H](O)[C@@](O)(Cc1cc(C)cc(C)c1C)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H42O6/c1-8-27(33,13-22-11-16(2)9-18(4)20(22)6)26(32)28(34,25(31)24(30)15-29)14-23-12-17(3)10-19(5)21(23)7/h9-12,24-26,29-34H,8,13-15H2,1-7H3/t24-,25+,26+,27?,28+/m0/s1
InChIKeyRXKHBGFIAKZYAC-XKXYPLPJSA-N
XLogP2.27
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol (CID 141459627) is (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol is CCC(O)(Cc1cc(C)cc(C)c1C)[C@@H](O)[C@@](O)(Cc1cc(C)cc(C)c1C)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The InChIKey is RXKHBGFIAKZYAC-XKXYPLPJSA-N. The full InChI is InChI=1S/C28H42O6/c1-8-27(33,13-22-11-16(2)9-18(4)20(22)6)26(32)28(34,25(31)24(30)15-29)14-23-12-17(3)10-19(5)21(23)7/h9-12,24-26,29-34H,8,13-15H2,1-7H3/t24-,25+,26+,27?,28+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol has a molecular weight of 474.64 g/mol, XLogP of 2.27, 10 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[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).