(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol

C22H27ClO8 — CID 68984223

IUPAC(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2c(Cl)cc(CO)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H27ClO8/c1-11(25)21-19(27)18(26)20(28)22(31-21)30-17-9-13(10-24)8-16(23)15(17)7-12-3-5-14(29-2)6-4-12/h3-6,8-9,11,18-22,24-28H,7,10H2,1-2H3/t11-,18+,19+,20-,21-,22-/m1/s1
InChIKeyHMGSCRCLUUGRRM-KHDLMLPYSA-N
MW454.90 g/mol
LogP1.00
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol (PubChem CID 68984223) has the molecular formula C22H27ClO8 and a molecular weight of 454.90 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
PubChem CID68984223
Molecular FormulaC22H27ClO8
Molecular Weight454.90 g/mol
Exact Mass454.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2c(Cl)cc(CO)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H27ClO8/c1-11(25)21-19(27)18(26)20(28)22(31-21)30-17-9-13(10-24)8-16(23)15(17)7-12-3-5-14(29-2)6-4-12/h3-6,8-9,11,18-22,24-28H,7,10H2,1-2H3/t11-,18+,19+,20-,21-,22-/m1/s1
InChIKeyHMGSCRCLUUGRRM-KHDLMLPYSA-N
XLogP1.00
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol (CID 68984223) is (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol is COc1ccc(Cc2c(Cl)cc(CO)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
The InChIKey is HMGSCRCLUUGRRM-KHDLMLPYSA-N. The full InChI is InChI=1S/C22H27ClO8/c1-11(25)21-19(27)18(26)20(28)22(31-21)30-17-9-13(10-24)8-16(23)15(17)7-12-3-5-14(29-2)6-4-12/h3-6,8-9,11,18-22,24-28H,7,10H2,1-2H3/t11-,18+,19+,20-,21-,22-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol has a molecular weight of 454.90 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 68984223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).