3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

C21H32O10 — CID 14138147

IUPAC3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CCC2C(OC(=O)C2(O)CO)C2C1CC(OC1OC(CO)C(O)C(O)C1O)C2C
InChIInChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3
InChIKeyMVSPYXAIGOWGGA-UHFFFAOYSA-N
MW444.48 g/mol
LogP-1.94
Rot. Bonds4

About 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 14138147) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID14138147
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CCC2C(OC(=O)C2(O)CO)C2C1CC(OC1OC(CO)C(O)C(O)C1O)C2C
InChIInChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3
InChIKeyMVSPYXAIGOWGGA-UHFFFAOYSA-N
XLogP-1.94
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (CID 14138147) is 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1CCC2C(OC(=O)C2(O)CO)C2C1CC(OC1OC(CO)C(O)C(O)C1O)C2C.
What is the InChIKey of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is MVSPYXAIGOWGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3.
What are the key properties of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 444.48 g/mol, XLogP of -1.94, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 14138147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).