(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H21ClO5S — CID 56670267

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C18H21ClO5S/c1-9-2-4-10(5-3-9)6-11-7-13(25-18(11)19)17-16(23)15(22)14(21)12(8-20)24-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12-,14-,15+,16-,17+/m1/s1
InChIKeyKIIARJOCZNLEIZ-CMZRPVNOSA-N
MW384.88 g/mol
LogP1.82
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56670267) 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-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56670267
Molecular FormulaC18H21ClO5S
Molecular Weight384.88 g/mol
Exact Mass384.08
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C18H21ClO5S/c1-9-2-4-10(5-3-9)6-11-7-13(25-18(11)19)17-16(23)15(22)14(21)12(8-20)24-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12-,14-,15+,16-,17+/m1/s1
InChIKeyKIIARJOCZNLEIZ-CMZRPVNOSA-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-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 10093626
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597681
(2R,3R,4S,5S,6R)-2-(3-bromo-5-(4-ethylbenzyl)-4-methylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 54597682
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-methylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56659854
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659941
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659942
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663408
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663480
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663481
(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666838
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666839

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56670267) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KIIARJOCZNLEIZ-CMZRPVNOSA-N. The full InChI is InChI=1S/C18H21ClO5S/c1-9-2-4-10(5-3-9)6-11-7-13(25-18(11)19)17-16(23)15(22)14(21)12(8-20)24-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12-,14-,15+,16-,17+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-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-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56670267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).