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

C18H21ClO6S — CID 149372509

IUPAC(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C18H21ClO6S/c1-24-11-4-2-9(3-5-11)6-10-7-13(26-18(10)19)17-16(23)15(22)14(21)12(8-20)25-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12?,14-,15+,16-,17+/m1/s1
InChIKeyYKBUVGDLUNQZHJ-DAQHESOFSA-N
MW400.88 g/mol
LogP1.52
Rot. Bonds5

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

(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 149372509) has the molecular formula C18H21ClO6S and a molecular weight of 400.88 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID149372509
Molecular FormulaC18H21ClO6S
Molecular Weight400.88 g/mol
Exact Mass400.07
IUPAC Name(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C18H21ClO6S/c1-24-11-4-2-9(3-5-11)6-10-7-13(26-18(10)19)17-16(23)15(22)14(21)12(8-20)25-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12?,14-,15+,16-,17+/m1/s1
InChIKeyYKBUVGDLUNQZHJ-DAQHESOFSA-N
XLogP1.52
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 77178969
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072
(2R,3S,4S,5R,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134137643
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740362
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927885

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 149372509) is (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YKBUVGDLUNQZHJ-DAQHESOFSA-N. The full InChI is InChI=1S/C18H21ClO6S/c1-24-11-4-2-9(3-5-11)6-10-7-13(26-18(10)19)17-16(23)15(22)14(21)12(8-20)25-17/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)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.88 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 149372509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).