(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

C21H23ClO5S — CID 143656123

IUPAC(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
SMILESCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32S[C@H](CO)C[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H23ClO5S/c1-26-15-4-2-12(3-5-15)6-13-7-17-14(8-18(13)22)11-27-21(17)20(25)19(24)9-16(10-23)28-21/h2-5,7-8,16,19-20,23-25H,6,9-11H2,1H3/t16-,19-,20+,21-/m0/s1
InChIKeyRPCMKDMUXAMSTK-DVWBAYGPSA-N
MW422.93 g/mol
LogP2.84
Rot. Bonds4

About (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

(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 (PubChem CID 143656123) has the molecular formula C21H23ClO5S and a molecular weight of 422.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143656123
Molecular FormulaC21H23ClO5S
Molecular Weight422.93 g/mol
Exact Mass422.10
IUPAC Name(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
SMILESCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32S[C@H](CO)C[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H23ClO5S/c1-26-15-4-2-12(3-5-15)6-13-7-17-14(8-18(13)22)11-27-21(17)20(25)19(24)9-16(10-23)28-21/h2-5,7-8,16,19-20,23-25H,6,9-11H2,1H3/t16-,19-,20+,21-/m0/s1
InChIKeyRPCMKDMUXAMSTK-DVWBAYGPSA-N
XLogP2.84
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,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
(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,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 134469370
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
(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
CID 145042091
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cc2cc3c(cc2Cl)CO[C@]32S[C@H](CO)C[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is RPCMKDMUXAMSTK-DVWBAYGPSA-N. The full InChI is InChI=1S/C21H23ClO5S/c1-26-15-4-2-12(3-5-15)6-13-7-17-14(8-18(13)22)11-27-21(17)20(25)19(24)9-16(10-23)28-21/h2-5,7-8,16,19-20,23-25H,6,9-11H2,1H3/t16-,19-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.93 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143656123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).