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

C24H29ClO7 — CID 58178601

IUPAC(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(OC3CCCC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29ClO7/c25-18-6-3-7-19(31-24-23(29)22(28)21(27)20(13-26)32-24)17(18)12-14-8-10-16(11-9-14)30-15-4-1-2-5-15/h3,6-11,15,20-24,26-29H,1-2,4-5,12-13H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyALPALHMPJUOAGS-GNADVCDUSA-N
MW464.94 g/mol
LogP2.43
Rot. Bonds7

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

(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58178601) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58178601
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(OC3CCCC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29ClO7/c25-18-6-3-7-19(31-24-23(29)22(28)21(27)20(13-26)32-24)17(18)12-14-8-10-16(11-9-14)30-15-4-1-2-5-15/h3,6-11,15,20-24,26-29H,1-2,4-5,12-13H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyALPALHMPJUOAGS-GNADVCDUSA-N
XLogP2.43
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5S,6R)-2-(2-benzyl-3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10199816
(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10222285
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261022
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58178601) is (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(OC3CCCC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ALPALHMPJUOAGS-GNADVCDUSA-N. The full InChI is InChI=1S/C24H29ClO7/c25-18-6-3-7-19(31-24-23(29)22(28)21(27)20(13-26)32-24)17(18)12-14-8-10-16(11-9-14)30-15-4-1-2-5-15/h3,6-11,15,20-24,26-29H,1-2,4-5,12-13H2/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.94 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58178601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).