[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

C20H24O6 — CID 162914683

IUPAC[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C(=O)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12
InChIInChI=1S/C20H24O6/c1-10-7-6-8-11(2)16(21)17(25-19(23)20(5)13(4)26-20)15-12(3)18(22)24-14(15)9-10/h8-9,13-15,17H,3,6-7H2,1-2,4-5H3/t13-,14-,15-,17+,20-/m0/s1
InChIKeyQZRJGJCGCXCSOM-URJQKCCOSA-N
MW360.41 g/mol
LogP2.43
Rot. Bonds2

About [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162914683) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162914683
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C(=O)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12
InChIInChI=1S/C20H24O6/c1-10-7-6-8-11(2)16(21)17(25-19(23)20(5)13(4)26-20)15-12(3)18(22)24-14(15)9-10/h8-9,13-15,17H,3,6-7H2,1-2,4-5H3/t13-,14-,15-,17+,20-/m0/s1
InChIKeyQZRJGJCGCXCSOM-URJQKCCOSA-N
XLogP2.43
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 11728160
Bipinnatin P
CID 24853540
methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570
Enhydrin
CID 5281441
methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
CID 122178696
CID 12309472
CID 12309472
methyl (1S,2R,4R,6E,8S,9S,10R)-8-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-11-methylidene-12-oxo-3,13-dioxatricyclo[8.3.0.02,4]tridec-6-ene-7-carboxylate
CID 145992621
Isoepoxylophodione
CID 16099477
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44398274
CID 44457227
CID 44457227
1beta,2alpha-epoxytagitinin C
CID 44566960
Uvedalin
CID 73353398

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (CID 162914683) is [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C(=O)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12.
What is the InChIKey of [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is QZRJGJCGCXCSOM-URJQKCCOSA-N. The full InChI is InChI=1S/C20H24O6/c1-10-7-6-8-11(2)16(21)17(25-19(23)20(5)13(4)26-20)15-12(3)18(22)24-14(15)9-10/h8-9,13-15,17H,3,6-7H2,1-2,4-5H3/t13-,14-,15-,17+,20-/m0/s1.
What are the key properties of [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162914683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).