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

C23H27ClO7 — CID 71077011

IUPAC(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCC3)cc1
InChIInChI=1S/C23H27ClO7/c1-29-14-6-4-12(5-7-14)9-13-10-16(15-3-2-8-30-22(15)18(13)24)23-21(28)20(27)19(26)17(11-25)31-23/h4-7,10,17,19-21,23,25-28H,2-3,8-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeySNCYAKJOPMWCBU-SQKWCZRTSA-N
MW450.92 g/mol
LogP1.78
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71077011) has the molecular formula C23H27ClO7 and a molecular weight of 450.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71077011
Molecular FormulaC23H27ClO7
Molecular Weight450.92 g/mol
Exact Mass450.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCC3)cc1
InChIInChI=1S/C23H27ClO7/c1-29-14-6-4-12(5-7-14)9-13-10-16(15-3-2-8-30-22(15)18(13)24)23-21(28)20(27)19(26)17(11-25)31-23/h4-7,10,17,19-21,23,25-28H,2-3,8-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeySNCYAKJOPMWCBU-SQKWCZRTSA-N
XLogP1.78
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71077011) is (2S,3R,4R,5S,6R)-2-[8-chloro-7-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SNCYAKJOPMWCBU-SQKWCZRTSA-N. The full InChI is InChI=1S/C23H27ClO7/c1-29-14-6-4-12(5-7-14)9-13-10-16(15-3-2-8-30-22(15)18(13)24)23-21(28)20(27)19(26)17(11-25)31-23/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-[8-chloro-7-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 450.92 g/mol, XLogP of 1.78, 5 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-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71077011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).