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

C29H42F2O6 — CID 141459713

IUPAC(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1ccc(C(C)C)c(F)c1)[C@@H](O)[C@@](O)(Cc1ccc(C(C)C)c(F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C29H42F2O6/c1-6-11-28(36,14-19-7-9-21(17(2)3)23(30)12-19)27(35)29(37,26(34)25(33)16-32)15-20-8-10-22(18(4)5)24(31)13-20/h7-10,12-13,17-18,25-27,32-37H,6,11,14-16H2,1-5H3/t25-,26+,27+,28?,29+/m0/s1
InChIKeyXQTALGMCOJNPKA-NATUGRHLSA-N
MW524.65 g/mol
LogP3.33
Rot. Bonds13

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

(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol (PubChem CID 141459713) has the molecular formula C29H42F2O6 and a molecular weight of 524.65 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
PubChem CID141459713
Molecular FormulaC29H42F2O6
Molecular Weight524.65 g/mol
Exact Mass524.29
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1ccc(C(C)C)c(F)c1)[C@@H](O)[C@@](O)(Cc1ccc(C(C)C)c(F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C29H42F2O6/c1-6-11-28(36,14-19-7-9-21(17(2)3)23(30)12-19)27(35)29(37,26(34)25(33)16-32)15-20-8-10-22(18(4)5)24(31)13-20/h7-10,12-13,17-18,25-27,32-37H,6,11,14-16H2,1-5H3/t25-,26+,27+,28?,29+/m0/s1
InChIKeyXQTALGMCOJNPKA-NATUGRHLSA-N
XLogP3.33
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(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[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459698
(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141460140
4-(2,2-dimethylpropyl)-2-fluoro-1-propan-2-ylbenzene
CID 59139797
(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[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
CID 141460065
(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)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
CID 141460146
(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
CID 141459514
(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[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459627

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol (CID 141459713) is (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol is CCCC(O)(Cc1ccc(C(C)C)c(F)c1)[C@@H](O)[C@@](O)(Cc1ccc(C(C)C)c(F)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The InChIKey is XQTALGMCOJNPKA-NATUGRHLSA-N. The full InChI is InChI=1S/C29H42F2O6/c1-6-11-28(36,14-19-7-9-21(17(2)3)23(30)12-19)27(35)29(37,26(34)25(33)16-32)15-20-8-10-22(18(4)5)24(31)13-20/h7-10,12-13,17-18,25-27,32-37H,6,11,14-16H2,1-5H3/t25-,26+,27+,28?,29+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol has a molecular weight of 524.65 g/mol, XLogP of 3.33, 13 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-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).