(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol

C23H27ClO6S — CID 71502525

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESC=CCOc1cc(Cl)c(Cc2ccc(OC)cc2)cc1[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H27ClO6S/c1-4-9-29-18-12-17(24)14(10-13-5-7-15(28-2)8-6-13)11-16(18)22-20(26)19(25)21(27)23(30-22)31-3/h4-8,11-12,19-23,25-27H,1,9-10H2,2-3H3/t19-,20-,21+,22+,23-/m1/s1
InChIKeyCTXDQOMUIWFRCO-MHMIHQHRSA-N
MW466.98 g/mol
LogP3.35
Rot. Bonds8

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 71502525) has the molecular formula C23H27ClO6S and a molecular weight of 466.98 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID71502525
Molecular FormulaC23H27ClO6S
Molecular Weight466.98 g/mol
Exact Mass466.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESC=CCOc1cc(Cl)c(Cc2ccc(OC)cc2)cc1[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H27ClO6S/c1-4-9-29-18-12-17(24)14(10-13-5-7-15(28-2)8-6-13)11-16(18)22-20(26)19(25)21(27)23(30-22)31-3/h4-8,11-12,19-23,25-27H,1,9-10H2,2-3H3/t19-,20-,21+,22+,23-/m1/s1
InChIKeyCTXDQOMUIWFRCO-MHMIHQHRSA-N
XLogP3.35
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-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-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 71502525) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol is C=CCOc1cc(Cl)c(Cc2ccc(OC)cc2)cc1[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is CTXDQOMUIWFRCO-MHMIHQHRSA-N. The full InChI is InChI=1S/C23H27ClO6S/c1-4-9-29-18-12-17(24)14(10-13-5-7-15(28-2)8-6-13)11-16(18)22-20(26)19(25)21(27)23(30-22)31-3/h4-8,11-12,19-23,25-27H,1,9-10H2,2-3H3/t19-,20-,21+,22+,23-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 466.98 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 71502525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).