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

C22H30O6 — CID 162989713

IUPAC[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate
SMILESCC(=O)OCC1=C2CC/C(C)=C/C[C@H](OC(=O)CC(C)C)/C(C)=C/[C@H]2OC1=O
InChIInChI=1S/C22H30O6/c1-13(2)10-21(24)27-19-9-7-14(3)6-8-17-18(12-26-16(5)23)22(25)28-20(17)11-15(19)4/h7,11,13,19-20H,6,8-10,12H2,1-5H3/b14-7+,15-11+/t19-,20+/m0/s1
InChIKeyDGDGNNWGTKTTKN-KWTOUDHNSA-N
MW390.48 g/mol
LogP3.81
Rot. Bonds5

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

[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate (PubChem CID 162989713) has the molecular formula C22H30O6 and a molecular weight of 390.48 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] 3-methylbutanoate.

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] 3-methylbutanoate
PubChem CID162989713
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate
SMILESCC(=O)OCC1=C2CC/C(C)=C/C[C@H](OC(=O)CC(C)C)/C(C)=C/[C@H]2OC1=O
InChIInChI=1S/C22H30O6/c1-13(2)10-21(24)27-19-9-7-14(3)6-8-17-18(12-26-16(5)23)22(25)28-20(17)11-15(19)4/h7,11,13,19-20H,6,8-10,12H2,1-5H3/b14-7+,15-11+/t19-,20+/m0/s1
InChIKeyDGDGNNWGTKTTKN-KWTOUDHNSA-N
XLogP3.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.81
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aristolactone
CID 13821316
[(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
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 163015793
13-Acetoxy 3beta-tigloyl-germacra-1(10)E,4E,7(11)-trien-12,6alpha-olide
CID 643636
(+)-sarcophytoxin B
CID 14705435
[(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
[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 163000326
(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione
CID 163012608

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] 3-methylbutanoate?
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] 3-methylbutanoate (CID 162989713) is [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate.
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] 3-methylbutanoate?
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] 3-methylbutanoate is CC(=O)OCC1=C2CC/C(C)=C/C[C@H](OC(=O)CC(C)C)/C(C)=C/[C@H]2OC1=O.
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] 3-methylbutanoate?
The InChIKey is DGDGNNWGTKTTKN-KWTOUDHNSA-N. The full InChI is InChI=1S/C22H30O6/c1-13(2)10-21(24)27-19-9-7-14(3)6-8-17-18(12-26-16(5)23)22(25)28-20(17)11-15(19)4/h7,11,13,19-20H,6,8-10,12H2,1-5H3/b14-7+,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] 3-methylbutanoate?
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate has a molecular weight of 390.48 g/mol, XLogP of 3.81, 5 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] 3-methylbutanoate is sourced from PubChem (CID 162989713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).