(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23ClO7S — CID 85473136

IUPAC(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1
InChIInChI=1S/C21H23ClO7S/c1-30-12-4-2-10(3-5-12)6-11-7-13(20-21(15(11)22)28-9-27-20)19-18(26)17(25)16(24)14(8-23)29-19/h2-5,7,14,16-19,23-26H,6,8-9H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyHYVCEAHVHFZTCM-FTWQHDNSSA-N
MW454.93 g/mol
LogP1.90
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85473136) has the molecular formula C21H23ClO7S and a molecular weight of 454.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85473136
Molecular FormulaC21H23ClO7S
Molecular Weight454.93 g/mol
Exact Mass454.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1
InChIInChI=1S/C21H23ClO7S/c1-30-12-4-2-10(3-5-12)6-11-7-13(20-21(15(11)22)28-9-27-20)19-18(26)17(25)16(24)14(8-23)29-19/h2-5,7,14,16-19,23-26H,6,8-9H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyHYVCEAHVHFZTCM-FTWQHDNSSA-N
XLogP1.90
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002433
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011519
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(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
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076863
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110878

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85473136) is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HYVCEAHVHFZTCM-FTWQHDNSSA-N. The full InChI is InChI=1S/C21H23ClO7S/c1-30-12-4-2-10(3-5-12)6-11-7-13(20-21(15(11)22)28-9-27-20)19-18(26)17(25)16(24)14(8-23)29-19/h2-5,7,14,16-19,23-26H,6,8-9H2,1H3/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.93 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85473136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).