(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C23H25ClO7 — CID 144987568

IUPAC(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCO[C@@]1(c2ccc(Cl)c(Cc3cc4cc(C)ccc4o3)c2)OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C23H25ClO7/c1-12-3-6-18-14(7-12)10-16(30-18)9-13-8-15(4-5-17(13)24)23(29-2)22(28)21(27)20(26)19(11-25)31-23/h3-8,10,19-22,25-28H,9,11H2,1-2H3/t19?,20-,21?,22-,23+/m1/s1
InChIKeyOKXBMNJBYYXUGB-GUFMVXCRSA-N
MW448.90 g/mol
LogP2.26
Rot. Bonds5

About (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 144987568) has the molecular formula C23H25ClO7 and a molecular weight of 448.90 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID144987568
Molecular FormulaC23H25ClO7
Molecular Weight448.90 g/mol
Exact Mass448.13
IUPAC Name(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCO[C@@]1(c2ccc(Cl)c(Cc3cc4cc(C)ccc4o3)c2)OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C23H25ClO7/c1-12-3-6-18-14(7-12)10-16(30-18)9-13-8-15(4-5-17(13)24)23(29-2)22(28)21(27)20(26)19(11-25)31-23/h3-8,10,19-22,25-28H,9,11H2,1-2H3/t19?,20-,21?,22-,23+/m1/s1
InChIKeyOKXBMNJBYYXUGB-GUFMVXCRSA-N
XLogP2.26
TPSA112.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-2-methoxy-2-(4-methylphenyl)oxane-3,4,5-triol
CID 59847082
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754
(4S,5R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 58446364
2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90877256
(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol
CID 56602160
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(2,6-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140545173
2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 77178969
(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 177079406
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86637430

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 144987568) is (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CO[C@@]1(c2ccc(Cl)c(Cc3cc4cc(C)ccc4o3)c2)OC(CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is OKXBMNJBYYXUGB-GUFMVXCRSA-N. The full InChI is InChI=1S/C23H25ClO7/c1-12-3-6-18-14(7-12)10-16(30-18)9-13-8-15(4-5-17(13)24)23(29-2)22(28)21(27)20(26)19(11-25)31-23/h3-8,10,19-22,25-28H,9,11H2,1-2H3/t19?,20-,21?,22-,23+/m1/s1.
What are the key properties of (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 448.90 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 144987568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).