[(6E,9S,10E,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 643636

IUPAC[(6E,9S,10E,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]2/C=C/1C
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-FKHMABJLSA-N
MW388.46 g/mol
LogP3.73
Rot. Bonds4

About [(6E,9S,10E,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,10E,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 643636) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(6E,9S,10E,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,10E,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 CID643636
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(6E,9S,10E,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]2/C=C/1C
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-FKHMABJLSA-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,10E,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

[(4S,6Z,9E,11E)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5-dihydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 132489971
16-Oxosarcoglaucol Acetate
CID 11384096
(5E,9E,11aS)-3,6,10-Trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2(4H)-one
CID 44593362
(+)-sarcophytoxin B
CID 14705435
4-methyl-2-tridecyl-2H-furan-5-one
CID 118708713
[(7S,9S,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 13895749
[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021314
[(7R,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021315
[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 44627707
[(5S,6E,9S,10E,11aR)-5-acetyloxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 101936581
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate
CID 162966737
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate
CID 162989713

Frequently Asked Questions

What is the IUPAC name of [(6E,9S,10E,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,10E,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 643636) is [(6E,9S,10E,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,10E,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,10E,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]2/C=C/1C.
What is the InChIKey of [(6E,9S,10E,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-FKHMABJLSA-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,10E,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,10E,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,10E,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 643636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).