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

C13H16O6 — CID 15089071

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1O[C@]2(OCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O6/c14-5-9-10(15)11(16)12(17)13(19-9)8-4-2-1-3-7(8)6-18-13/h1-4,9-12,14-17H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGFGWOLWTPMAXSO-LBELIVKGSA-N
MW268.26 g/mol
LogP-1.16
Rot. Bonds1

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

(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 15089071) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-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'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID15089071
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1O[C@]2(OCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O6/c14-5-9-10(15)11(16)12(17)13(19-9)8-4-2-1-3-7(8)6-18-13/h1-4,9-12,14-17H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGFGWOLWTPMAXSO-LBELIVKGSA-N
XLogP-1.16
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-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'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 15089071) is (3S,3'R,4'S,5'S,6'R)-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'-(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'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is OC[C@H]1O[C@]2(OCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is GFGWOLWTPMAXSO-LBELIVKGSA-N. The full InChI is InChI=1S/C13H16O6/c14-5-9-10(15)11(16)12(17)13(19-9)8-4-2-1-3-7(8)6-18-13/h1-4,9-12,14-17H,5-6H2/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 268.26 g/mol, XLogP of -1.16, 1 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'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 15089071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).