methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate

C20H26O7 — CID 162947528

IUPACmethyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
SMILESC=C1CCC2C(C3C(COC(C)=O)=COC(OC(C)=O)C13)C2(C)C(=O)OC
InChIInChI=1S/C20H26O7/c1-10-6-7-14-17(20(14,4)19(23)24-5)16-13(8-25-11(2)21)9-26-18(15(10)16)27-12(3)22/h9,14-18H,1,6-8H2,2-5H3
InChIKeyWGGIEUHNKMVGPD-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.36
Rot. Bonds4

About methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate

methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate (PubChem CID 162947528) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
PubChem CID162947528
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namemethyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
SMILESC=C1CCC2C(C3C(COC(C)=O)=COC(OC(C)=O)C13)C2(C)C(=O)OC
InChIInChI=1S/C20H26O7/c1-10-6-7-14-17(20(14,4)19(23)24-5)16-13(8-25-11(2)21)9-26-18(15(10)16)27-12(3)22/h9,14-18H,1,6-8H2,2-5H3
InChIKeyWGGIEUHNKMVGPD-UHFFFAOYSA-N
XLogP2.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.36
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'}

Analyze methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate with MolForge

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Related Compounds

[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522
[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 162960069
[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
CID 163040859
[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
CID 163109164
[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate
CID 162937659
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
CID 74051779
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 12821895
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 53380410
[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 51694031

Frequently Asked Questions

What is the IUPAC name of methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate?
The IUPAC name of methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate (CID 162947528) is methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate.
What is the SMILES notation for methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate?
The canonical SMILES for methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate is C=C1CCC2C(C3C(COC(C)=O)=COC(OC(C)=O)C13)C2(C)C(=O)OC.
What is the InChIKey of methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate?
The InChIKey is WGGIEUHNKMVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-10-6-7-14-17(20(14,4)19(23)24-5)16-13(8-25-11(2)21)9-26-18(15(10)16)27-12(3)22/h9,14-18H,1,6-8H2,2-5H3.
What are the key properties of methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate?
methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate is sourced from PubChem (CID 162947528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).