[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

C17H20O5 — CID 162978099

IUPAC[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5,8,12,14-15H,2,6-7H2,1,3-4H3/t8-,12+,14+,15-,17+/m1/s1
InChIKeyYUHGCHCTADWTAC-AKDLGVFHSA-N
MW304.34 g/mol
LogP1.96
Rot. Bonds1

About [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate (PubChem CID 162978099) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
PubChem CID162978099
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5,8,12,14-15H,2,6-7H2,1,3-4H3/t8-,12+,14+,15-,17+/m1/s1
InChIKeyYUHGCHCTADWTAC-AKDLGVFHSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate with MolForge

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Related Compounds

[(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 54669754
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505
[(3aS,4S,5R,6R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162867190
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate
CID 56599133
(8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
CID 14543644
[(1R,2S,3S,7R,9R,10S,11S,12R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-2-yl] acetate
CID 163003511
[(3aS,5R,5aS,6S,8aS,9S,9aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 163019058
[(3aS,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate
CID 162928119
(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
CID 163066555
[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
The IUPAC name of [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate (CID 162978099) is [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate.
What is the SMILES notation for [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
The canonical SMILES for [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate is C=C1C(=O)O[C@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
The InChIKey is YUHGCHCTADWTAC-AKDLGVFHSA-N. The full InChI is InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5,8,12,14-15H,2,6-7H2,1,3-4H3/t8-,12+,14+,15-,17+/m1/s1.
What are the key properties of [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate has a molecular weight of 304.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate is sourced from PubChem (CID 162978099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).