(2S,3R,3aS,4'S,5'R,6S,7aR)-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 10914547

IUPAC(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO)CO1)[C@]2(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)/t8-,9+,10-,11-,12+,14-,15-/m0/s1
InChIKeyVUTLIYHSSWEGDL-KBIHYEQISA-N
MW332.35 g/mol
LogP-1.30
Rot. Bonds3

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

(2S,3R,3aS,4'S,5'R,6S,7aR)-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 10914547) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is (2S,3R,3aS,4'S,5'R,6S,7aR)-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 Name(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
PubChem CID10914547
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO)CO1)[C@]2(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)/t8-,9+,10-,11-,12+,14-,15-/m0/s1
InChIKeyVUTLIYHSSWEGDL-KBIHYEQISA-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 (2S,3R,3aS,4'S,5'R,6S,7aR)-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,4'S,5'R,6S,7aR)-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 (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (CID 10914547) is (2S,3R,3aS,4'S,5'R,6S,7aR)-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 (2S,3R,3aS,4'S,5'R,6S,7aR)-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 (2S,3R,3aS,4'S,5'R,6S,7aR)-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)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO)CO1)[C@]2(O)CO.
What is the InChIKey of (2S,3R,3aS,4'S,5'R,6S,7aR)-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-KBIHYEQISA-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)/t8-,9+,10-,11-,12+,14-,15-/m0/s1.
What are the key properties of (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
(2S,3R,3aS,4'S,5'R,6S,7aR)-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 (2S,3R,3aS,4'S,5'R,6S,7aR)-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 10914547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).