(2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

C26H32F4O6 — CID 141460065

IUPAC(2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1cc(F)c(CC)c(F)c1)[C@@H](O)[C@@](O)(Cc1cc(F)c(CC)c(F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H32F4O6/c1-4-16-18(27)7-14(8-19(16)28)11-25(35,6-3)24(34)26(36,23(33)22(32)13-31)12-15-9-20(29)17(5-2)21(30)10-15/h6-10,22-24,31-36H,3-5,11-13H2,1-2H3/t22-,23+,24+,25?,26+/m0/s1
InChIKeyLYMQZHLQLUEYFP-KALDWRKLSA-N
MW516.53 g/mol
LogP1.88
Rot. Bonds12

About (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (PubChem CID 141460065) has the molecular formula C26H32F4O6 and a molecular weight of 516.53 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
PubChem CID141460065
Molecular FormulaC26H32F4O6
Molecular Weight516.53 g/mol
Exact Mass516.21
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1cc(F)c(CC)c(F)c1)[C@@H](O)[C@@](O)(Cc1cc(F)c(CC)c(F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H32F4O6/c1-4-16-18(27)7-14(8-19(16)28)11-25(35,6-3)24(34)26(36,23(33)22(32)13-31)12-15-9-20(29)17(5-2)21(30)10-15/h6-10,22-24,31-36H,3-5,11-13H2,1-2H3/t22-,23+,24+,25?,26+/m0/s1
InChIKeyLYMQZHLQLUEYFP-KALDWRKLSA-N
XLogP1.88
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (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) is (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is C=CC(O)(Cc1cc(F)c(CC)c(F)c1)[C@@H](O)[C@@](O)(Cc1cc(F)c(CC)c(F)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The InChIKey is LYMQZHLQLUEYFP-KALDWRKLSA-N. The full InChI is InChI=1S/C26H32F4O6/c1-4-16-18(27)7-14(8-19(16)28)11-25(35,6-3)24(34)26(36,23(33)22(32)13-31)12-15-9-20(29)17(5-2)21(30)10-15/h6-10,22-24,31-36H,3-5,11-13H2,1-2H3/t22-,23+,24+,25?,26+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol has a molecular weight of 516.53 g/mol, XLogP of 1.88, 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[(4-ethyl-3,5-difluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).