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

C26H34F2O8 — CID 141459514

IUPAC(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
SMILESC=C(C)CC(O)(Cc1cc(OC)ccc1F)[C@@H](O)[C@@](O)(Cc1cc(OC)ccc1F)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H34F2O8/c1-15(2)11-25(33,12-16-9-18(35-3)5-7-20(16)27)24(32)26(34,23(31)22(30)14-29)13-17-10-19(36-4)6-8-21(17)28/h5-10,22-24,29-34H,1,11-14H2,2-4H3/t22-,23+,24+,25?,26+/m0/s1
InChIKeyJKBVLHYIDKHUHP-KALDWRKLSA-N
MW512.55 g/mol
LogP1.27
Rot. Bonds13

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

(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol (PubChem CID 141459514) has the molecular formula C26H34F2O8 and a molecular weight of 512.55 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
PubChem CID141459514
Molecular FormulaC26H34F2O8
Molecular Weight512.55 g/mol
Exact Mass512.22
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
SMILESC=C(C)CC(O)(Cc1cc(OC)ccc1F)[C@@H](O)[C@@](O)(Cc1cc(OC)ccc1F)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H34F2O8/c1-15(2)11-25(33,12-16-9-18(35-3)5-7-20(16)27)24(32)26(34,23(31)22(30)14-29)13-17-10-19(36-4)6-8-21(17)28/h5-10,22-24,29-34H,1,11-14H2,2-4H3/t22-,23+,24+,25?,26+/m0/s1
InChIKeyJKBVLHYIDKHUHP-KALDWRKLSA-N
XLogP1.27
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (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) is (2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)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[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol is C=C(C)CC(O)(Cc1cc(OC)ccc1F)[C@@H](O)[C@@](O)(Cc1cc(OC)ccc1F)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
The InChIKey is JKBVLHYIDKHUHP-KALDWRKLSA-N. The full InChI is InChI=1S/C26H34F2O8/c1-15(2)11-25(33,12-16-9-18(35-3)5-7-20(16)27)24(32)26(34,23(31)22(30)14-29)13-17-10-19(36-4)6-8-21(17)28/h5-10,22-24,29-34H,1,11-14H2,2-4H3/t22-,23+,24+,25?,26+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol has a molecular weight of 512.55 g/mol, XLogP of 1.27, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).