(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C21H30O9 — CID 102584214

IUPAC(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C21H30O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h9-11,13-19,21-26H,1,4-6H2,2-3H3/t9-,10-,11+,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
InChIKeyPLFYFMOQVGDRSO-VMENSKOKSA-N
MW426.46 g/mol
LogP-0.79
Rot. Bonds3

About (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 102584214) has the molecular formula C21H30O9 and a molecular weight of 426.46 g/mol. Its IUPAC name is (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID102584214
Molecular FormulaC21H30O9
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C21H30O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h9-11,13-19,21-26H,1,4-6H2,2-3H3/t9-,10-,11+,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
InChIKeyPLFYFMOQVGDRSO-VMENSKOKSA-N
XLogP-0.79
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 102584214) is (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1C[C@@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.
What is the InChIKey of (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is PLFYFMOQVGDRSO-VMENSKOKSA-N. The full InChI is InChI=1S/C21H30O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h9-11,13-19,21-26H,1,4-6H2,2-3H3/t9-,10-,11+,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1.
What are the key properties of (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 426.46 g/mol, XLogP of -0.79, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 102584214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).