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

C20H22O6 — CID 58555128

IUPAC5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOCC1OC2(OCc3ccc(Cc4ccccc4)cc32)C(O)C(O)C1O
InChIInChI=1S/C20H22O6/c21-10-16-17(22)18(23)19(24)20(26-16)15-9-13(6-7-14(15)11-25-20)8-12-4-2-1-3-5-12/h1-7,9,16-19,21-24H,8,10-11H2
InChIKeyKNDDJFPYMWNDCT-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.43
Rot. Bonds3

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

5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 58555128) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID58555128
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOCC1OC2(OCc3ccc(Cc4ccccc4)cc32)C(O)C(O)C1O
InChIInChI=1S/C20H22O6/c21-10-16-17(22)18(23)19(24)20(26-16)15-9-13(6-7-14(15)11-25-20)8-12-4-2-1-3-5-12/h1-7,9,16-19,21-24H,8,10-11H2
InChIKeyKNDDJFPYMWNDCT-UHFFFAOYSA-N
XLogP0.43
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 58555128) is 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is OCC1OC2(OCc3ccc(Cc4ccccc4)cc32)C(O)C(O)C1O.
What is the InChIKey of 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is KNDDJFPYMWNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c21-10-16-17(22)18(23)19(24)20(26-16)15-9-13(6-7-14(15)11-25-20)8-12-4-2-1-3-5-12/h1-7,9,16-19,21-24H,8,10-11H2.
What are the key properties of 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 358.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 58555128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).