3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid

C15H24O8 — CID 85313607

IUPAC3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)C1CCC2C(C1)OC1(CC(O)C(CO)CO1)C2(O)CO
InChIInChI=1S/C15H24O8/c16-5-9-6-22-15(4-11(9)18)14(21,7-17)10-2-1-8(13(19)20)3-12(10)23-15/h8-12,16-18,21H,1-7H2,(H,19,20)
InChIKeyVUTLIYHSSWEGDL-UHFFFAOYSA-N
MW332.35 g/mol
LogP-1.30
Rot. Bonds3

About 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid

3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (PubChem CID 85313607) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.

Molecular Properties

Compound Name3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
PubChem CID85313607
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)C1CCC2C(C1)OC1(CC(O)C(CO)CO1)C2(O)CO
InChIInChI=1S/C15H24O8/c16-5-9-6-22-15(4-11(9)18)14(21,7-17)10-2-1-8(13(19)20)3-12(10)23-15/h8-12,16-18,21H,1-7H2,(H,19,20)
InChIKeyVUTLIYHSSWEGDL-UHFFFAOYSA-N
XLogP-1.30
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

dasycarpuside B
CID 162954663
phyllaemblic acid C
CID 10914547
Phyllaemblicin D
CID 11049298
Phyllaemblic acid B
CID 11057167
3,4'-Dihydroxy-3-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
CID 85380214
3,4,4'-Trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
CID 85382964
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
CID 162961247
Descinnanoylphyllanthocindiol
CID 125534
(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90983698
2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid
CID 70870619
2-[2,4,6-Trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid
CID 75218343
3-[2-Methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
CID 162954662

Frequently Asked Questions

What is the IUPAC name of 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The IUPAC name of 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (CID 85313607) is 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.
What is the SMILES notation for 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The canonical SMILES for 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is O=C(O)C1CCC2C(C1)OC1(CC(O)C(CO)CO1)C2(O)CO.
What is the InChIKey of 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The InChIKey is VUTLIYHSSWEGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c16-5-9-6-22-15(4-11(9)18)14(21,7-17)10-2-1-8(13(19)20)3-12(10)23-15/h8-12,16-18,21H,1-7H2,(H,19,20).
What are the key properties of 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of -1.30, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is sourced from PubChem (CID 85313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).