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

C15H24O9 — CID 85382964

IUPAC3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)C1CC(O)C2C(C1)OC1(CC(O)C(CO)CO1)C2(O)CO
InChIInChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)
InChIKeyYCATYHRROQAZDN-UHFFFAOYSA-N
MW348.35 g/mol
LogP-2.33
Rot. Bonds3

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

3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (PubChem CID 85382964) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.

Molecular Properties

Compound Name3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
PubChem CID85382964
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)C1CC(O)C2C(C1)OC1(CC(O)C(CO)CO1)C2(O)CO
InChIInChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)
InChIKeyYCATYHRROQAZDN-UHFFFAOYSA-N
XLogP-2.33
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

phyllaemblic acid C
CID 10914547
Phyllaemblicin D
CID 11049298
Phyllaemblic acid B
CID 11057167
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
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
(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-one
CID 139588648
(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
6-O-beta-D-glucopyranosyllactinolide
CID 10473802

Frequently Asked Questions

What is the IUPAC name of 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The IUPAC name of 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (CID 85382964) is 3,4,4'-trihydroxy-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 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The canonical SMILES for 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is O=C(O)C1CC(O)C2C(C1)OC1(CC(O)C(CO)CO1)C2(O)CO.
What is the InChIKey of 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The InChIKey is YCATYHRROQAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21).
What are the key properties of 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
3,4,4'-trihydroxy-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 348.35 g/mol, XLogP of -2.33, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4'-trihydroxy-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 85382964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).