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

C19H21ClO5S — CID 135360764

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C19H21ClO5S/c1-9-3-4-13(26-9)5-11-6-14-12(7-15(11)20)8-24-19(14)18(23)17(22)16(21)10(2)25-19/h3-4,6-7,10,16-18,21-23H,5,8H2,1-2H3/t10-,16-,17+,18-,19+/m1/s1
InChIKeyDVSLMYWENSQQCL-WBPUTQLOSA-N
MW396.89 g/mol
LogP2.49
Rot. Bonds2

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

(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360764) has the molecular formula C19H21ClO5S and a molecular weight of 396.89 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[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-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360764
Molecular FormulaC19H21ClO5S
Molecular Weight396.89 g/mol
Exact Mass396.08
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C19H21ClO5S/c1-9-3-4-13(26-9)5-11-6-14-12(7-15(11)20)8-24-19(14)18(23)17(22)16(21)10(2)25-19/h3-4,6-7,10,16-18,21-23H,5,8H2,1-2H3/t10-,16-,17+,18-,19+/m1/s1
InChIKeyDVSLMYWENSQQCL-WBPUTQLOSA-N
XLogP2.49
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[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-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360764) is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[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-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[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-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is DVSLMYWENSQQCL-WBPUTQLOSA-N. The full InChI is InChI=1S/C19H21ClO5S/c1-9-3-4-13(26-9)5-11-6-14-12(7-15(11)20)8-24-19(14)18(23)17(22)16(21)10(2)25-19/h3-4,6-7,10,16-18,21-23H,5,8H2,1-2H3/t10-,16-,17+,18-,19+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 396.89 g/mol, XLogP of 2.49, 2 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,5'S,6'R)-6-chloro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).