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

C21H23ClO6S — CID 59278949

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H23ClO6S/c1-27-14-4-2-11(3-5-14)6-12-7-15-13(8-16(12)22)10-28-21(15)20(26)19(25)18(24)17(9-23)29-21/h2-5,7-8,17-20,23-26H,6,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyJQTPEFRPKOBENK-ADAARDCZSA-N
MW438.93 g/mol
LogP1.81
Rot. Bonds4

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

(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278949) has the molecular formula C21H23ClO6S and a molecular weight of 438.93 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278949
Molecular FormulaC21H23ClO6S
Molecular Weight438.93 g/mol
Exact Mass438.09
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H23ClO6S/c1-27-14-4-2-11(3-5-14)6-12-7-15-13(8-16(12)22)10-28-21(15)20(26)19(25)18(24)17(9-23)29-21/h2-5,7-8,17-20,23-26H,6,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyJQTPEFRPKOBENK-ADAARDCZSA-N
XLogP1.81
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol with MolForge

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279016
(3S,3'R,4'S,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
(3S,3'R,4'S,5'S)-5-[(4-ethoxyphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 143656070
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279039
1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone
CID 59278969
(3S,3'R,4'S,5'S,6'R)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279090
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278905
(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol
CID 143656056
(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 70998405
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279036
(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278973
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 24898161

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278949) is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is COc1ccc(Cc2cc3c(cc2Cl)CO[C@]32S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is JQTPEFRPKOBENK-ADAARDCZSA-N. The full InChI is InChI=1S/C21H23ClO6S/c1-27-14-4-2-11(3-5-14)6-12-7-15-13(8-16(12)22)10-28-21(15)20(26)19(25)18(24)17(9-23)29-21/h2-5,7-8,17-20,23-26H,6,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 438.93 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).