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

C21H20ClF3O7 — CID 45488068

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClF3O7/c22-15-7-12-9-30-20(19(29)18(28)17(27)16(8-26)32-20)14(12)6-11(15)5-10-1-3-13(4-2-10)31-21(23,24)25/h1-4,6-7,16-19,26-29H,5,8-9H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDFJTUSPBDWHFKT-OBKDMQGPSA-N
MW476.83 g/mol
LogP1.99
Rot. Bonds4

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

(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 45488068) has the molecular formula C21H20ClF3O7 and a molecular weight of 476.83 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]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'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID45488068
Molecular FormulaC21H20ClF3O7
Molecular Weight476.83 g/mol
Exact Mass476.08
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClF3O7/c22-15-7-12-9-30-20(19(29)18(28)17(27)16(8-26)32-20)14(12)6-11(15)5-10-1-3-13(4-2-10)31-21(23,24)25/h1-4,6-7,16-19,26-29H,5,8-9H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDFJTUSPBDWHFKT-OBKDMQGPSA-N
XLogP1.99
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.83
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]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'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]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'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 45488068) is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]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'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]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'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)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-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is DFJTUSPBDWHFKT-OBKDMQGPSA-N. The full InChI is InChI=1S/C21H20ClF3O7/c22-15-7-12-9-30-20(19(29)18(28)17(27)16(8-26)32-20)14(12)6-11(15)5-10-1-3-13(4-2-10)31-21(23,24)25/h1-4,6-7,16-19,26-29H,5,8-9H2/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 476.83 g/mol, XLogP of 1.99, 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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 45488068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).