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

C30H46O6 — CID 141459604

IUPAC(2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCCCc1ccccc1CC(O)(CC)[C@@H](O)[C@@](O)(Cc1ccccc1CCCC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C30H46O6/c1-4-7-13-22-15-9-11-17-24(22)19-29(35,6-3)28(34)30(36,27(33)26(32)21-31)20-25-18-12-10-16-23(25)14-8-5-2/h9-12,15-18,26-28,31-36H,4-8,13-14,19-21H2,1-3H3/t26-,27+,28+,29?,30+/m0/s1
InChIKeyDYUWSPGLFODBGL-OTPZJMKWSA-N
MW502.69 g/mol
LogP3.10
Rot. Bonds16

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

(2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol (PubChem CID 141459604) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol
PubChem CID141459604
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCCCc1ccccc1CC(O)(CC)[C@@H](O)[C@@](O)(Cc1ccccc1CCCC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C30H46O6/c1-4-7-13-22-15-9-11-17-24(22)19-29(35,6-3)28(34)30(36,27(33)26(32)21-31)20-25-18-12-10-16-23(25)14-8-5-2/h9-12,15-18,26-28,31-36H,4-8,13-14,19-21H2,1-3H3/t26-,27+,28+,29?,30+/m0/s1
InChIKeyDYUWSPGLFODBGL-OTPZJMKWSA-N
XLogP3.10
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459837
(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459627
(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol
CID 141459532
(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459698
CID 159940559
CID 159940559
(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
CID 141459553
(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[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459715
(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141330903
2-(2-butylphenyl)hexane-1,2-diol
CID 162716167
(2-octylphenyl)methanol
CID 19826681
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol (CID 141459604) is (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol is CCCCc1ccccc1CC(O)(CC)[C@@H](O)[C@@](O)(Cc1ccccc1CCCC)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The InChIKey is DYUWSPGLFODBGL-OTPZJMKWSA-N. The full InChI is InChI=1S/C30H46O6/c1-4-7-13-22-15-9-11-17-24(22)19-29(35,6-3)28(34)30(36,27(33)26(32)21-31)20-25-18-12-10-16-23(25)14-8-5-2/h9-12,15-18,26-28,31-36H,4-8,13-14,19-21H2,1-3H3/t26-,27+,28+,29?,30+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol has a molecular weight of 502.69 g/mol, XLogP of 3.10, 16 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-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).