3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C21H26O3 — CID 162979329

IUPAC3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C(OC1CC(=C)C2CCC(=C)C2C2OC(=O)C(=C)C12)C(C)=CC
InChIInChI=1S/C21H26O3/c1-7-11(2)15(6)23-17-10-13(4)16-9-8-12(3)18(16)20-19(17)14(5)21(22)24-20/h7,16-20H,3-6,8-10H2,1-2H3
InChIKeyBODYUABFXLXDOL-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.49
Rot. Bonds3

About 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 162979329) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID162979329
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C(OC1CC(=C)C2CCC(=C)C2C2OC(=O)C(=C)C12)C(C)=CC
InChIInChI=1S/C21H26O3/c1-7-11(2)15(6)23-17-10-13(4)16-9-8-12(3)18(16)20-19(17)14(5)21(22)24-20/h7,16-20H,3-6,8-10H2,1-2H3
InChIKeyBODYUABFXLXDOL-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178
[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 14137180
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 3-hydroxy-2-methylprop-2-enoate
CID 146158709
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
(7,8-dihydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 162930335
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
[(3aS,4S,6aR,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 138106593
[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162974403
(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 162909675
8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163075719

Frequently Asked Questions

What is the IUPAC name of 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 162979329) is 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C(OC1CC(=C)C2CCC(=C)C2C2OC(=O)C(=C)C12)C(C)=CC.
What is the InChIKey of 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is BODYUABFXLXDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-7-11(2)15(6)23-17-10-13(4)16-9-8-12(3)18(16)20-19(17)14(5)21(22)24-20/h7,16-20H,3-6,8-10H2,1-2H3.
What are the key properties of 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162979329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).