(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol

C24H28F6O6 — CID 141459816

IUPAC(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
SMILESCC(Cc1cc(F)cc(F)c1F)CC(Cc1cc(F)cc(F)c1F)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C24H28F6O6/c1-10(2-11-5-14(25)7-16(27)19(11)29)3-13(4-12-6-15(26)8-17(28)20(12)30)21(33)23(35)24(36)22(34)18(32)9-31/h5-8,10,13,18,21-24,31-36H,2-4,9H2,1H3/t10?,13?,18-,21?,22+,23+,24-/m0/s1
InChIKeyWDHRWXZYYHHURX-WSZKCILSSA-N
MW526.47 g/mol
LogP1.75
Rot. Bonds12

About (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol (PubChem CID 141459816) has the molecular formula C24H28F6O6 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
PubChem CID141459816
Molecular FormulaC24H28F6O6
Molecular Weight526.47 g/mol
Exact Mass526.18
IUPAC Name(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
SMILESCC(Cc1cc(F)cc(F)c1F)CC(Cc1cc(F)cc(F)c1F)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C24H28F6O6/c1-10(2-11-5-14(25)7-16(27)19(11)29)3-13(4-12-6-15(26)8-17(28)20(12)30)21(33)23(35)24(36)22(34)18(32)9-31/h5-8,10,13,18,21-24,31-36H,2-4,9H2,1H3/t10?,13?,18-,21?,22+,23+,24-/m0/s1
InChIKeyWDHRWXZYYHHURX-WSZKCILSSA-N
XLogP1.75
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-10-(2-fluorophenyl)-7-[(2-fluorophenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459937
(2S,3R,4R,5R)-8-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
CID 141459813
(2S,3R,4R,5R)-10-(2,3-dimethoxyphenyl)-7-[(2,3-dimethoxyphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459582
(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol
CID 141460159
(2S,3R,4R,5R)-10-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459539
(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459775
2-(2,3,5-trifluorophenyl)propan-1-ol
CID 59218730
2-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 174865595
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
4-fluoro-2-(3-hydroxy-2-methylpropyl)phenol
CID 73102234
2-methyl-1-(2,3,5-trifluorophenyl)propan-2-amine
CID 117112050

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol (CID 141459816) is (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol is CC(Cc1cc(F)cc(F)c1F)CC(Cc1cc(F)cc(F)c1F)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol?
The InChIKey is WDHRWXZYYHHURX-WSZKCILSSA-N. The full InChI is InChI=1S/C24H28F6O6/c1-10(2-11-5-14(25)7-16(27)19(11)29)3-13(4-12-6-15(26)8-17(28)20(12)30)21(33)23(35)24(36)22(34)18(32)9-31/h5-8,10,13,18,21-24,31-36H,2-4,9H2,1H3/t10?,13?,18-,21?,22+,23+,24-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol has a molecular weight of 526.47 g/mol, XLogP of 1.75, 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)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).