(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

C22H27FO5 — CID 11552864

IUPAC(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2ccc(F)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H27FO5/c1-2-13-3-5-14(6-4-13)9-15-7-8-18(23)17(10-15)22(28)11-16(12-24)19(25)20(26)21(22)27/h3-8,10,16,19-21,24-28H,2,9,11-12H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyFDBVDJMUOABVNT-RECXWPGBSA-N
MW390.45 g/mol
LogP1.26
Rot. Bonds5

About (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (PubChem CID 11552864) has the molecular formula C22H27FO5 and a molecular weight of 390.45 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
PubChem CID11552864
Molecular FormulaC22H27FO5
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2ccc(F)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H27FO5/c1-2-13-3-5-14(6-4-13)9-15-7-8-18(23)17(10-15)22(28)11-16(12-24)19(25)20(26)21(22)27/h3-8,10,16,19-21,24-28H,2,9,11-12H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyFDBVDJMUOABVNT-RECXWPGBSA-N
XLogP1.26
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (CID 11552864) is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is CCc1ccc(Cc2ccc(F)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The InChIKey is FDBVDJMUOABVNT-RECXWPGBSA-N. The full InChI is InChI=1S/C22H27FO5/c1-2-13-3-5-14(6-4-13)9-15-7-8-18(23)17(10-15)22(28)11-16(12-24)19(25)20(26)21(22)27/h3-8,10,16,19-21,24-28H,2,9,11-12H2,1H3/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol has a molecular weight of 390.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 11552864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).