(3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C22H26O6 — CID 45488012

IUPAC(3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O6/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-17-16(15)12-27-22(17)21(26)20(25)19(24)18(11-23)28-22/h3-9,18-21,23-26H,2,10-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyHBTMULDGNHXHPS-BDHVOXNPSA-N
MW386.44 g/mol
LogP1.00
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 45488012) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)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)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID45488012
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O6/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-17-16(15)12-27-22(17)21(26)20(25)19(24)18(11-23)28-22/h3-9,18-21,23-26H,2,10-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyHBTMULDGNHXHPS-BDHVOXNPSA-N
XLogP1.00
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)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)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 45488012) is (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)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)-7-[(4-ethylphenyl)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)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1ccc(Cc2cccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is HBTMULDGNHXHPS-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H26O6/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-17-16(15)12-27-22(17)21(26)20(25)19(24)18(11-23)28-22/h3-9,18-21,23-26H,2,10-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 386.44 g/mol, XLogP of 1.00, 4 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)-7-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 45488012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).