(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol

C32H48O6 — CID 141459858

IUPAC(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
SMILESC=C(C)CC(O)(Cc1cccc(C(C)(C)C)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(C)(C)C)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C32H48O6/c1-21(2)17-31(37,18-22-11-9-13-24(15-22)29(3,4)5)28(36)32(38,27(35)26(34)20-33)19-23-12-10-14-25(16-23)30(6,7)8/h9-16,26-28,33-38H,1,17-20H2,2-8H3/t26-,27+,28+,31?,32+/m0/s1
InChIKeyYLHBLACPOJGBGE-KNFJTVGASA-N
MW528.73 g/mol
LogP3.57
Rot. Bonds11

About (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol (PubChem CID 141459858) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
PubChem CID141459858
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
SMILESC=C(C)CC(O)(Cc1cccc(C(C)(C)C)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(C)(C)C)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C32H48O6/c1-21(2)17-31(37,18-22-11-9-13-24(15-22)29(3,4)5)28(36)32(38,27(35)26(34)20-33)19-23-12-10-14-25(16-23)30(6,7)8/h9-16,26-28,33-38H,1,17-20H2,2-8H3/t26-,27+,28+,31?,32+/m0/s1
InChIKeyYLHBLACPOJGBGE-KNFJTVGASA-N
XLogP3.57
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141460140
(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-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
3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403
1-(3-tert-butylphenyl)hexan-2-ol
CID 71163599
2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-ol
CID 117310696
1,3-diethylbenzene;2,4,4-trimethylpent-1-ene
CID 170590525
(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459837
(2R,3R,4R,5S)-3-(2-phenylpropan-2-yl)hexane-1,2,3,4,5,6-hexol
CID 174641507
2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pentan-3-ol
CID 65146705

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol (CID 141459858) is (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol is C=C(C)CC(O)(Cc1cccc(C(C)(C)C)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(C)(C)C)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
The InChIKey is YLHBLACPOJGBGE-KNFJTVGASA-N. The full InChI is InChI=1S/C32H48O6/c1-21(2)17-31(37,18-22-11-9-13-24(15-22)29(3,4)5)28(36)32(38,27(35)26(34)20-33)19-23-12-10-14-25(16-23)30(6,7)8/h9-16,26-28,33-38H,1,17-20H2,2-8H3/t26-,27+,28+,31?,32+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol has a molecular weight of 528.73 g/mol, XLogP of 3.57, 11 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-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).