1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one

C25H31ClO7 — CID 25168566

IUPAC1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)=O)cc2Cl)cc1
InChIInChI=1S/C25H31ClO7/c1-3-15-4-6-16(7-5-15)8-17-9-19(18(10-20(17)26)13-32-12-14(2)28)25-24(31)23(30)22(29)21(11-27)33-25/h4-7,9-10,21-25,27,29-31H,3,8,11-13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKWOWHAUICILTFI-RXFVIIJJSA-N
MW478.97 g/mol
LogP2.11
Rot. Bonds9

About 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one

1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one (PubChem CID 25168566) has the molecular formula C25H31ClO7 and a molecular weight of 478.97 g/mol. Its IUPAC name is 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one.

Molecular Properties

Compound Name1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one
PubChem CID25168566
Molecular FormulaC25H31ClO7
Molecular Weight478.97 g/mol
Exact Mass478.18
IUPAC Name1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)=O)cc2Cl)cc1
InChIInChI=1S/C25H31ClO7/c1-3-15-4-6-16(7-5-15)8-17-9-19(18(10-20(17)26)13-32-12-14(2)28)25-24(31)23(30)22(29)21(11-27)33-25/h4-7,9-10,21-25,27,29-31H,3,8,11-13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKWOWHAUICILTFI-RXFVIIJJSA-N
XLogP2.11
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one?
The IUPAC name of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one (CID 25168566) is 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one.
What is the SMILES notation for 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one?
The canonical SMILES for 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)=O)cc2Cl)cc1.
What is the InChIKey of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one?
The InChIKey is KWOWHAUICILTFI-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H31ClO7/c1-3-15-4-6-16(7-5-15)8-17-9-19(18(10-20(17)26)13-32-12-14(2)28)25-24(31)23(30)22(29)21(11-27)33-25/h4-7,9-10,21-25,27,29-31H,3,8,11-13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one?
1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one has a molecular weight of 478.97 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-one is sourced from PubChem (CID 25168566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).