(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate

C20H26O4 — CID 163043951

IUPAC(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate
SMILESC=C1C(=O)OC2CC(=C)C3CC(OC(=O)CC(C)C)C(=C)C3CC12
InChIInChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3
InChIKeyQWNIBVJIUHRJJG-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.58
Rot. Bonds3

About (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate

(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate (PubChem CID 163043951) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate
PubChem CID163043951
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate
SMILESC=C1C(=O)OC2CC(=C)C3CC(OC(=O)CC(C)C)C(=C)C3CC12
InChIInChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3
InChIKeyQWNIBVJIUHRJJG-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-5-yl] 3-methylbutanoate
CID 162959941
(3aS,7S,9aR)-1,5,8-trimethylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 10409160
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
CID 23229636
[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
CID 14262484
[(3aR,4aR,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
CID 163014463
(3aS,5aR,8R,8aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162910718
[(1S,2S,6S,8R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
CID 162936386
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
CID 57399824
(2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl) 3-methylbutanoate
CID 14682839
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
(10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 3-methylbutanoate
CID 73088941

Frequently Asked Questions

What is the IUPAC name of (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate?
The IUPAC name of (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate (CID 163043951) is (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate.
What is the SMILES notation for (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate?
The canonical SMILES for (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate is C=C1C(=O)OC2CC(=C)C3CC(OC(=O)CC(C)C)C(=C)C3CC12.
What is the InChIKey of (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate?
The InChIKey is QWNIBVJIUHRJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3.
What are the key properties of (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate?
(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate has a molecular weight of 330.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate is sourced from PubChem (CID 163043951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).