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

C19H22O7 — CID 14137557

IUPAC[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=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/b10-7+/t16-,17+/m1/s1
InChIKeyTXDXTWAWXLMXOQ-CFMJQPPZSA-N
MW362.38 g/mol
LogP1.96
Rot. Bonds3

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

[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 14137557) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(4S,10E,11aR)-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[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
PubChem CID14137557
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=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/b10-7+/t16-,17+/m1/s1
InChIKeyTXDXTWAWXLMXOQ-CFMJQPPZSA-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'}

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

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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 [(4S,10E,11aR)-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 [(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (CID 14137557) is [(4S,10E,11aR)-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 [(4S,10E,11aR)-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 [(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC1=O.
What is the InChIKey of [(4S,10E,11aR)-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-CFMJQPPZSA-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/b10-7+/t16-,17+/m1/s1.
What are the key properties of [(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
[(4S,10E,11aR)-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 [(4S,10E,11aR)-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 14137557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).