[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate

C22H28O6 — CID 163193036

IUPAC[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C/C=C(\C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C1C
InChIInChI=1S/C22H28O6/c1-6-14(3)21(24)27-19-10-8-13(2)7-9-17-18(12-26-16(5)23)22(25)28-20(17)11-15(19)4/h6,8,11,19-20H,7,9-10,12H2,1-5H3/b13-8+,14-6+,15-11?/t19-,20+/m0/s1
InChIKeyGLMKCGIRLHWKCY-NNDIRLSESA-N
MW388.46 g/mol
LogP3.73
Rot. Bonds4

About [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate

[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate (PubChem CID 163193036) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
PubChem CID163193036
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C/C=C(\C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C1C
InChIInChI=1S/C22H28O6/c1-6-14(3)21(24)27-19-10-8-13(2)7-9-17-18(12-26-16(5)23)22(25)28-20(17)11-15(19)4/h6,8,11,19-20H,7,9-10,12H2,1-5H3/b13-8+,14-6+,15-11?/t19-,20+/m0/s1
InChIKeyGLMKCGIRLHWKCY-NNDIRLSESA-N
XLogP3.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(6Z,10Z)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 22298494
(9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
CID 163091523
[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
CID 162956888
[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 163011468
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998
[(7S,9S,10Z,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085906
[(7S,9R,10E,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085907
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
CID 162999924
[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 177467374
[(5Z,7S,9R,11aR)-7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 163194481
[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 162921902
[(3aR,4S,6E,9S,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129359185

Frequently Asked Questions

What is the IUPAC name of [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate (CID 163193036) is [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C/C=C(\C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C1C.
What is the InChIKey of [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate?
The InChIKey is GLMKCGIRLHWKCY-NNDIRLSESA-N. The full InChI is InChI=1S/C22H28O6/c1-6-14(3)21(24)27-19-10-8-13(2)7-9-17-18(12-26-16(5)23)22(25)28-20(17)11-15(19)4/h6,8,11,19-20H,7,9-10,12H2,1-5H3/b13-8+,14-6+,15-11?/t19-,20+/m0/s1.
What are the key properties of [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate?
[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate has a molecular weight of 388.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163193036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).