(2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol

C22H29ClO6S — CID 146349857

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol
SMILESCOCc1cc(Cl)c(Cc2ccc([C@@H](C)O)s2)cc1[C@]1(C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H29ClO6S/c1-11(24)18-6-5-15(30-18)7-13-8-16(14(10-28-4)9-17(13)23)22(3)21(27)20(26)19(25)12(2)29-22/h5-6,8-9,11-12,19-21,24-27H,7,10H2,1-4H3/t11-,12-,19-,20+,21-,22+/m1/s1
InChIKeyPUYOYIDHIQNYMJ-PQJVMTIOSA-N
MW456.99 g/mol
LogP2.91
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol (PubChem CID 146349857) has the molecular formula C22H29ClO6S and a molecular weight of 456.99 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol
PubChem CID146349857
Molecular FormulaC22H29ClO6S
Molecular Weight456.99 g/mol
Exact Mass456.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol
SMILESCOCc1cc(Cl)c(Cc2ccc([C@@H](C)O)s2)cc1[C@]1(C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H29ClO6S/c1-11(24)18-6-5-15(30-18)7-13-8-16(14(10-28-4)9-17(13)23)22(3)21(27)20(26)19(25)12(2)29-22/h5-6,8-9,11-12,19-21,24-27H,7,10H2,1-4H3/t11-,12-,19-,20+,21-,22+/m1/s1
InChIKeyPUYOYIDHIQNYMJ-PQJVMTIOSA-N
XLogP2.91
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol (CID 146349857) is (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol is COCc1cc(Cl)c(Cc2ccc([C@@H](C)O)s2)cc1[C@]1(C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol?
The InChIKey is PUYOYIDHIQNYMJ-PQJVMTIOSA-N. The full InChI is InChI=1S/C22H29ClO6S/c1-11(24)18-6-5-15(30-18)7-13-8-16(14(10-28-4)9-17(13)23)22(3)21(27)20(26)19(25)12(2)29-22/h5-6,8-9,11-12,19-21,24-27H,7,10H2,1-4H3/t11-,12-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol has a molecular weight of 456.99 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-5-[[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]methyl]-2-(methoxymethyl)phenyl]-2,6-dimethyloxane-3,4,5-triol is sourced from PubChem (CID 146349857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).