(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol

C25H31ClO5S — CID 66885069

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C25H31ClO5S/c1-2-30-18-10-7-15(8-11-18)13-17-14-16(9-12-20(17)26)24-22(28)21(27)23(29)25(31-24)32-19-5-3-4-6-19/h7-12,14,19,21-25,27-29H,2-6,13H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeySOFRSPIGCKSIJS-WJGLBBAVSA-N
MW479.04 g/mol
LogP4.49
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol (PubChem CID 66885069) has the molecular formula C25H31ClO5S and a molecular weight of 479.04 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
PubChem CID66885069
Molecular FormulaC25H31ClO5S
Molecular Weight479.04 g/mol
Exact Mass478.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C25H31ClO5S/c1-2-30-18-10-7-15(8-11-18)13-17-14-16(9-12-20(17)26)24-22(28)21(27)23(29)25(31-24)32-19-5-3-4-6-19/h7-12,14,19,21-25,27-29H,2-6,13H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeySOFRSPIGCKSIJS-WJGLBBAVSA-N
XLogP4.49
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol
CID 67382562
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
CID 170331805
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol (CID 66885069) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol?
The InChIKey is SOFRSPIGCKSIJS-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H31ClO5S/c1-2-30-18-10-7-15(8-11-18)13-17-14-16(9-12-20(17)26)24-22(28)21(27)23(29)25(31-24)32-19-5-3-4-6-19/h7-12,14,19,21-25,27-29H,2-6,13H2,1H3/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol has a molecular weight of 479.04 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 66885069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).