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

C19H21ClO6S — CID 134469421

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(CO)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO6S/c1-9-16(22)17(23)18(24)19(26-9)14-5-10(15(20)6-11(14)8-25-19)4-12-2-3-13(7-21)27-12/h2-3,5-6,9,16-18,21-24H,4,7-8H2,1H3/t9-,16-,17+,18-,19+/m1/s1
InChIKeyDNEHQSOKOHNNGV-UVICMKTJSA-N
MW412.89 g/mol
LogP1.67
Rot. Bonds3

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

(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 134469421) has the molecular formula C19H21ClO6S and a molecular weight of 412.89 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID134469421
Molecular FormulaC19H21ClO6S
Molecular Weight412.89 g/mol
Exact Mass412.07
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(CO)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO6S/c1-9-16(22)17(23)18(24)19(26-9)14-5-10(15(20)6-11(14)8-25-19)4-12-2-3-13(7-21)27-12/h2-3,5-6,9,16-18,21-24H,4,7-8H2,1H3/t9-,16-,17+,18-,19+/m1/s1
InChIKeyDNEHQSOKOHNNGV-UVICMKTJSA-N
XLogP1.67
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 134469421) is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(CO)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is DNEHQSOKOHNNGV-UVICMKTJSA-N. The full InChI is InChI=1S/C19H21ClO6S/c1-9-16(22)17(23)18(24)19(26-9)14-5-10(15(20)6-11(14)8-25-19)4-12-2-3-13(7-21)27-12/h2-3,5-6,9,16-18,21-24H,4,7-8H2,1H3/t9-,16-,17+,18-,19+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 412.89 g/mol, XLogP of 1.67, 3 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-5-[[5-(hydroxymethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 134469421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).