(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate

C19H22O7 — CID 162968314

IUPAC(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
SMILESC=C1CC(OC(C)=O)C2=C(COC(C)=O)C(=O)OC2C=C(C)CCC1=O
InChIInChI=1S/C19H22O7/c1-10-5-6-15(22)11(2)8-17(25-13(4)21)18-14(9-24-12(3)20)19(23)26-16(18)7-10/h7,16-17H,2,5-6,8-9H2,1,3-4H3
InChIKeyTXDXTWAWXLMXOQ-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.96
Rot. Bonds3

About (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate

(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate (PubChem CID 162968314) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
PubChem CID162968314
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
SMILESC=C1CC(OC(C)=O)C2=C(COC(C)=O)C(=O)OC2C=C(C)CCC1=O
InChIInChI=1S/C19H22O7/c1-10-5-6-15(22)11(2)8-17(25-13(4)21)18-14(9-24-12(3)20)19(23)26-16(18)7-10/h7,16-17H,2,5-6,8-9H2,1,3-4H3
InChIKeyTXDXTWAWXLMXOQ-UHFFFAOYSA-N
XLogP1.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.96
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

3-Dehydronobilin
CID 131752038
Epitulipinolide
CID 5322173
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
Acetyl Neobritannilactone B
CID 11962128
Tenuifolide B
CID 44557421
Squamostanal A
CID 85308895
Reticulatamone
CID 85315312
Sonchifolin
CID 131753040
Laurenoniolide
CID 5281475
(3aR,4S,6E,10E,11aR)-4-(Acetyloxy)-3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca(b)furan-2(3H)-one
CID 5281504
Laurenobiolide
CID 44602428
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate?
The IUPAC name of (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate (CID 162968314) is (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate.
What is the SMILES notation for (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate?
The canonical SMILES for (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate is C=C1CC(OC(C)=O)C2=C(COC(C)=O)C(=O)OC2C=C(C)CCC1=O.
What is the InChIKey of (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate?
The InChIKey is TXDXTWAWXLMXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7/c1-10-5-6-15(22)11(2)8-17(25-13(4)21)18-14(9-24-12(3)20)19(23)26-16(18)7-10/h7,16-17H,2,5-6,8-9H2,1,3-4H3.
What are the key properties of (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate?
(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate has a molecular weight of 362.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate is sourced from PubChem (CID 162968314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).