(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate

C19H26O6 — CID 163104404

IUPAC(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate
SMILESC=C1C(=O)OC2C1CCC(COC(C)=O)C1CCC(OC(C)=O)C12C
InChIInChI=1S/C19H26O6/c1-10-14-6-5-13(9-23-11(2)20)15-7-8-16(24-12(3)21)19(15,4)17(14)25-18(10)22/h13-17H,1,5-9H2,2-4H3
InChIKeyIFKXXSFDNAVPTP-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.41
Rot. Bonds3

About (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate

(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate (PubChem CID 163104404) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate.

Molecular Properties

Compound Name(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate
PubChem CID163104404
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate
SMILESC=C1C(=O)OC2C1CCC(COC(C)=O)C1CCC(OC(C)=O)C12C
InChIInChI=1S/C19H26O6/c1-10-14-6-5-13(9-23-11(2)20)15-7-8-16(24-12(3)21)19(15,4)17(14)25-18(10)22/h13-17H,1,5-9H2,2-4H3
InChIKeyIFKXXSFDNAVPTP-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate
CID 169439831
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(4R,5R)-5-[(1R,2S)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
CID 101111080
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
[(3aS,6S,6aS,9aS,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-6a-yl] acetate
CID 56664965
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(3aS,5aR,6R,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
CID 16756556
[(4S,5S)-5-[(2R,3aR,8aS)-2,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-1H-azulen-2-yl]-2-oxooxan-4-yl]methyl acetate
CID 162903174
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate?
The IUPAC name of (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate (CID 163104404) is (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate.
What is the SMILES notation for (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate?
The canonical SMILES for (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate is C=C1C(=O)OC2C1CCC(COC(C)=O)C1CCC(OC(C)=O)C12C.
What is the InChIKey of (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate?
The InChIKey is IFKXXSFDNAVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-10-14-6-5-13(9-23-11(2)20)15-7-8-16(24-12(3)21)19(15,4)17(14)25-18(10)22/h13-17H,1,5-9H2,2-4H3.
What are the key properties of (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate?
(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate has a molecular weight of 350.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate is sourced from PubChem (CID 163104404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).