(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H29ClO7 — CID 71076832

IUPAC(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCC3)cc1
InChIInChI=1S/C24H29ClO7/c1-2-30-15-7-5-13(6-8-15)10-14-11-17(16-4-3-9-31-23(16)19(14)25)24-22(29)21(28)20(27)18(12-26)32-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3/t18-,20-,21+,22-,24+/m1/s1
InChIKeyYLFXWKMESNZSJH-YVTYUBGGSA-N
MW464.94 g/mol
LogP2.17
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71076832) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71076832
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCC3)cc1
InChIInChI=1S/C24H29ClO7/c1-2-30-15-7-5-13(6-8-15)10-14-11-17(16-4-3-9-31-23(16)19(14)25)24-22(29)21(28)20(27)18(12-26)32-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3/t18-,20-,21+,22-,24+/m1/s1
InChIKeyYLFXWKMESNZSJH-YVTYUBGGSA-N
XLogP2.17
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71076832) is (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YLFXWKMESNZSJH-YVTYUBGGSA-N. The full InChI is InChI=1S/C24H29ClO7/c1-2-30-15-7-5-13(6-8-15)10-14-11-17(16-4-3-9-31-23(16)19(14)25)24-22(29)21(28)20(27)18(12-26)32-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3/t18-,20-,21+,22-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.94 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71076832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).