(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H27ClO6 — CID 85473139

IUPAC(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCO3)cc1
InChIInChI=1S/C23H27ClO6/c1-12-4-6-13(7-5-12)9-14-10-16(22-15(18(14)24)3-2-8-29-22)23-21(28)20(27)19(26)17(11-25)30-23/h4-7,10,17,19-21,23,25-28H,2-3,8-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeyGVYSTCOUZLXZES-SQKWCZRTSA-N
MW434.92 g/mol
LogP2.08
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85473139) has the molecular formula C23H27ClO6 and a molecular weight of 434.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85473139
Molecular FormulaC23H27ClO6
Molecular Weight434.92 g/mol
Exact Mass434.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCO3)cc1
InChIInChI=1S/C23H27ClO6/c1-12-4-6-13(7-5-12)9-14-10-16(22-15(18(14)24)3-2-8-29-22)23-21(28)20(27)19(26)17(11-25)30-23/h4-7,10,17,19-21,23,25-28H,2-3,8-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeyGVYSTCOUZLXZES-SQKWCZRTSA-N
XLogP2.08
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85473139) is (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCO3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GVYSTCOUZLXZES-SQKWCZRTSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-12-4-6-13(7-5-12)9-14-10-16(22-15(18(14)24)3-2-8-29-22)23-21(28)20(27)19(26)17(11-25)30-23/h4-7,10,17,19-21,23,25-28H,2-3,8-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.92 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85473139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).