(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol

C18H22O6S — CID 147328547

IUPAC(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol
SMILESCOc1ccc(Cc2sccc2O[C@@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)cc1
InChIInChI=1S/C18H22O6S/c1-22-12-4-2-11(3-5-12)8-17-15(6-7-25-17)23-18-14(21)9-13(20)16(10-19)24-18/h2-7,13-14,16,18-21H,8-10H2,1H3/t13-,14+,16+,18+/m0/s1
InChIKeyDBFFYQKEOQIJQK-GARXJVFOSA-N
MW366.44 g/mol
LogP1.56
Rot. Bonds6

About (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol

(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol (PubChem CID 147328547) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol
PubChem CID147328547
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol
SMILESCOc1ccc(Cc2sccc2O[C@@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)cc1
InChIInChI=1S/C18H22O6S/c1-22-12-4-2-11(3-5-12)8-17-15(6-7-25-17)23-18-14(21)9-13(20)16(10-19)24-18/h2-7,13-14,16,18-21H,8-10H2,1H3/t13-,14+,16+,18+/m0/s1
InChIKeyDBFFYQKEOQIJQK-GARXJVFOSA-N
XLogP1.56
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol?
The IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol (CID 147328547) is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol.
What is the SMILES notation for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol?
The canonical SMILES for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol is COc1ccc(Cc2sccc2O[C@@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)cc1.
What is the InChIKey of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol?
The InChIKey is DBFFYQKEOQIJQK-GARXJVFOSA-N. The full InChI is InChI=1S/C18H22O6S/c1-22-12-4-2-11(3-5-12)8-17-15(6-7-25-17)23-18-14(21)9-13(20)16(10-19)24-18/h2-7,13-14,16,18-21H,8-10H2,1H3/t13-,14+,16+,18+/m0/s1.
What are the key properties of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol?
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol has a molecular weight of 366.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol is sourced from PubChem (CID 147328547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).