[(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate

C19H30O13 — CID 102516027

IUPAC[(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
SMILESCC(O)(CO)C(=O)O[C@H]1CC(O)(CO)[C@@H]2C[C@H](O)C(O)(CO)[C@@H]2[C@H]2OC(=O)C(O)(CO)[C@@H]21
InChIInChI=1S/C19H30O13/c1-16(27,4-20)14(25)31-9-3-17(28,5-21)8-2-10(24)18(29,6-22)11(8)13-12(9)19(30,7-23)15(26)32-13/h8-13,20-24,27-30H,2-7H2,1H3/t8-,9+,10+,11+,12-,13-,16?,17?,18?,19?/m1/s1
InChIKeyQUDINTJGIIGGAF-JYKJSYGASA-N
MW466.44 g/mol
LogP-5.25
Rot. Bonds6

About [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate

[(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate (PubChem CID 102516027) has the molecular formula C19H30O13 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
PubChem CID102516027
Molecular FormulaC19H30O13
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC Name[(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
SMILESCC(O)(CO)C(=O)O[C@H]1CC(O)(CO)[C@@H]2C[C@H](O)C(O)(CO)[C@@H]2[C@H]2OC(=O)C(O)(CO)[C@@H]21
InChIInChI=1S/C19H30O13/c1-16(27,4-20)14(25)31-9-3-17(28,5-21)8-2-10(24)18(29,6-22)11(8)13-12(9)19(30,7-23)15(26)32-13/h8-13,20-24,27-30H,2-7H2,1H3/t8-,9+,10+,11+,12-,13-,16?,17?,18?,19?/m1/s1
InChIKeyQUDINTJGIIGGAF-JYKJSYGASA-N
XLogP-5.25
TPSA234.67 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.44
LogP ≤ 5-5.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
The IUPAC name of [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate (CID 102516027) is [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate is CC(O)(CO)C(=O)O[C@H]1CC(O)(CO)[C@@H]2C[C@H](O)C(O)(CO)[C@@H]2[C@H]2OC(=O)C(O)(CO)[C@@H]21.
What is the InChIKey of [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
The InChIKey is QUDINTJGIIGGAF-JYKJSYGASA-N. The full InChI is InChI=1S/C19H30O13/c1-16(27,4-20)14(25)31-9-3-17(28,5-21)8-2-10(24)18(29,6-22)11(8)13-12(9)19(30,7-23)15(26)32-13/h8-13,20-24,27-30H,2-7H2,1H3/t8-,9+,10+,11+,12-,13-,16?,17?,18?,19?/m1/s1.
What are the key properties of [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
[(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate has a molecular weight of 466.44 g/mol, XLogP of -5.25, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR,8S,9aS,9bR)-3,6,8,9-tetrahydroxy-3,6,9-tris(hydroxymethyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 102516027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).