(2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H21ClO5S — CID 56683664

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClO5S/c1-9-6-14(18-17(23)16(22)15(21)12(8-20)24-18)25-13(9)7-10-2-4-11(19)5-3-10/h2-6,12,15-18,20-23H,7-8H2,1H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyRLPKQMBDGCYRPW-CUWKQTPXSA-N
MW384.88 g/mol
LogP1.82
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56683664) has the molecular formula C18H21ClO5S and a molecular weight of 384.88 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56683664
Molecular FormulaC18H21ClO5S
Molecular Weight384.88 g/mol
Exact Mass384.08
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClO5S/c1-9-6-14(18-17(23)16(22)15(21)12(8-20)24-18)25-13(9)7-10-2-4-11(19)5-3-10/h2-6,12,15-18,20-23H,7-8H2,1H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyRLPKQMBDGCYRPW-CUWKQTPXSA-N
XLogP1.82
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56683664) is (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RLPKQMBDGCYRPW-CUWKQTPXSA-N. The full InChI is InChI=1S/C18H21ClO5S/c1-9-6-14(18-17(23)16(22)15(21)12(8-20)24-18)25-13(9)7-10-2-4-11(19)5-3-10/h2-6,12,15-18,20-23H,7-8H2,1H3/t12-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 384.88 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-[(4-chlorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56683664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).