(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate

C20H30O6 — CID 23263962

IUPAC(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C2C(=O)CC(C)C2C2OC(=O)C(C)(O)C12
InChIInChI=1S/C20H30O6/c1-6-9(2)18(22)25-13-8-11(4)14-12(21)7-10(3)15(14)17-16(13)20(5,24)19(23)26-17/h9-11,13-17,24H,6-8H2,1-5H3
InChIKeyXRYLAIHYFHIXMY-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.12
Rot. Bonds3

About (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate

(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate (PubChem CID 23263962) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate
PubChem CID23263962
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C2C(=O)CC(C)C2C2OC(=O)C(C)(O)C12
InChIInChI=1S/C20H30O6/c1-6-9(2)18(22)25-13-8-11(4)14-12(21)7-10(3)15(14)17-16(13)20(5,24)19(23)26-17/h9-11,13-17,24H,6-8H2,1-5H3
InChIKeyXRYLAIHYFHIXMY-UHFFFAOYSA-N
XLogP2.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate with MolForge

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Related Compounds

Octahydro-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methyleneazuleno(4,5-b)furan-2,8(3H,4H)-dione
CID 5260103
(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 11311642
[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate
CID 15127110
3-Hydroxy-3-hydroxymethyl-9-methyl-6-methyleneperhydroazuleno[4,5-b]furan-2,8-dione
CID 101007374
[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
CID 102117103
(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162848800
(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 163001980
[(3R,3aR,6aR,9S,9aR,9bR)-3-hydroxy-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl acetate
CID 163086194
3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione
CID 11289450
(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11221961
Florigrandin
CID 216331
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate
CID 46174179

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate?
The IUPAC name of (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate (CID 23263962) is (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate?
The canonical SMILES for (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C2C(=O)CC(C)C2C2OC(=O)C(C)(O)C12.
What is the InChIKey of (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate?
The InChIKey is XRYLAIHYFHIXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-6-9(2)18(22)25-13-8-11(4)14-12(21)7-10(3)15(14)17-16(13)20(5,24)19(23)26-17/h9-11,13-17,24H,6-8H2,1-5H3.
What are the key properties of (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate?
(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate has a molecular weight of 366.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate is sourced from PubChem (CID 23263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).