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

C21H22ClFO6 — CID 45488083

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1F
InChIInChI=1S/C21H22ClFO6/c1-10-3-2-4-11(17(10)23)5-12-6-14-13(7-15(12)22)9-28-21(14)20(27)19(26)18(25)16(8-24)29-21/h2-4,6-7,16,18-20,24-27H,5,8-9H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyVMVSUKRYXSBFTJ-RQXATKFSSA-N
MW424.85 g/mol
LogP1.54
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)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-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 45488083) has the molecular formula C21H22ClFO6 and a molecular weight of 424.85 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)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-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID45488083
Molecular FormulaC21H22ClFO6
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1F
InChIInChI=1S/C21H22ClFO6/c1-10-3-2-4-11(17(10)23)5-12-6-14-13(7-15(12)22)9-28-21(14)20(27)19(26)18(25)16(8-24)29-21/h2-4,6-7,16,18-20,24-27H,5,8-9H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyVMVSUKRYXSBFTJ-RQXATKFSSA-N
XLogP1.54
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)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-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)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-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 45488083) is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)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-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)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-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is Cc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1F.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is VMVSUKRYXSBFTJ-RQXATKFSSA-N. The full InChI is InChI=1S/C21H22ClFO6/c1-10-3-2-4-11(17(10)23)5-12-6-14-13(7-15(12)22)9-28-21(14)20(27)19(26)18(25)16(8-24)29-21/h2-4,6-7,16,18-20,24-27H,5,8-9H2,1H3/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)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-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 424.85 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 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-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 45488083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).