(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate

C20H26O7 — CID 85134494

IUPAC(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
SMILESC=C1C(=O)OC2C1C(OC(C)=O)CC(C)(OC(C)=O)C1C(OC)C=C(C)C21
InChIInChI=1S/C20H26O7/c1-9-7-13(24-6)17-15(9)18-16(10(2)19(23)26-18)14(25-11(3)21)8-20(17,5)27-12(4)22/h7,13-18H,2,8H2,1,3-6H3
InChIKeySDFSRLRVBFJUAZ-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.95
Rot. Bonds3

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

(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate (PubChem CID 85134494) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
PubChem CID85134494
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
SMILESC=C1C(=O)OC2C1C(OC(C)=O)CC(C)(OC(C)=O)C1C(OC)C=C(C)C21
InChIInChI=1S/C20H26O7/c1-9-7-13(24-6)17-15(9)18-16(10(2)19(23)26-18)14(25-11(3)21)8-20(17,5)27-12(4)22/h7,13-18H,2,8H2,1,3-6H3
InChIKeySDFSRLRVBFJUAZ-UHFFFAOYSA-N
XLogP1.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,5S,6R,10S)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 76764519
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 14466131
[(3aS,4R,5R,6S,6aS,7R,9aR,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 15720098
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994
[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
CID 71566762
[(3aR,4R,6S,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
CID 162907835
[(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071379
[(3aR,4S,5S,6R,6aR,7S,9aS,9bS)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071380
[(3aR,4R,6S,6aS,7R,9aS,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 98521259
[(3aR,4S,6S,6aS,7R,9aS,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 53298516
(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate
CID 163002887

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
The IUPAC name of (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate (CID 85134494) is (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate.
What is the SMILES notation for (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
The canonical SMILES for (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate is C=C1C(=O)OC2C1C(OC(C)=O)CC(C)(OC(C)=O)C1C(OC)C=C(C)C21.
What is the InChIKey of (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
The InChIKey is SDFSRLRVBFJUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-9-7-13(24-6)17-15(9)18-16(10(2)19(23)26-18)14(25-11(3)21)8-20(17,5)27-12(4)22/h7,13-18H,2,8H2,1,3-6H3.
What are the key properties of (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate has a molecular weight of 378.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate is sourced from PubChem (CID 85134494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).