(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol

C22H25ClO6 — CID 68792803

IUPAC(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cc3c(cc2Cl)OCC32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H25ClO6/c1-2-12-3-5-13(6-4-12)7-14-8-15-17(9-16(14)23)28-11-22(15)21(27)20(26)19(25)18(10-24)29-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyHNBBTTTZZIZGSM-VEIQOZLZSA-N
MW420.89 g/mol
LogP1.55
Rot. Bonds4

About (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol

(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 68792803) has the molecular formula C22H25ClO6 and a molecular weight of 420.89 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID68792803
Molecular FormulaC22H25ClO6
Molecular Weight420.89 g/mol
Exact Mass420.13
IUPAC Name(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cc3c(cc2Cl)OCC32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H25ClO6/c1-2-12-3-5-13(6-4-12)7-14-8-15-17(9-16(14)23)28-11-22(15)21(27)20(26)19(25)18(10-24)29-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyHNBBTTTZZIZGSM-VEIQOZLZSA-N
XLogP1.55
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
CID 59467879
(3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
CID 129274446
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 160647876
(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol
CID 56602160
(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 163770687
[(3'R,4S,4'S,5'R,6'R)-7-chloro-6-[(4-ethylphenyl)methyl]-2-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[3H-chromene-4,2'-oxane]-2-yl]methanol
CID 68794050
2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 86656438
(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]
CID 70855589
2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739290
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
5-ethoxy-2-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739474

Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 68792803) is (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1ccc(Cc2cc3c(cc2Cl)OCC32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is HNBBTTTZZIZGSM-VEIQOZLZSA-N. The full InChI is InChI=1S/C22H25ClO6/c1-2-12-3-5-13(6-4-12)7-14-8-15-17(9-16(14)23)28-11-22(15)21(27)20(26)19(25)18(10-24)29-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18-,19-,20+,21-,22?/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 420.89 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 68792803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).