methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate

C21H30O3 — CID 74409159

IUPACmethyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
SMILESCOC(=O)C1CCC2=C(C)C(=O)CC3C4C(C)(C)CCC4(C)CC213
InChIInChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3
InChIKeyPYIWJULOBQCXEN-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.31
Rot. Bonds1

About methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate

methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate (PubChem CID 74409159) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
PubChem CID74409159
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
SMILESCOC(=O)C1CCC2=C(C)C(=O)CC3C4C(C)(C)CCC4(C)CC213
InChIInChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3
InChIKeyPYIWJULOBQCXEN-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate with MolForge

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Related Compounds

Methyl phomopsenonate
CID 25229139
methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
CID 11265151
Dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate
CID 102509893
Dimethyl decacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosa-4(17),12-diene-9,15-dicarboxylate
CID 134879540
(1R,6S,10S,14S)-5-methoxy-6,11,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-4-en-3-one
CID 134955686
methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate
CID 139040078
(1R,6S,9R,10S,14S)-5-methoxy-6,11,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-4-en-3-one
CID 162402346
methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate
CID 102239896
methyl (7E)-7-[(1R,2S,3S,6S,7S)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate
CID 11165515
methyl (7E)-7-[(1S,2S,3S,6S,7R)-3-octyl-5-oxo-4-tricyclo[5.2.1.02,6]dec-8-enylidene]heptanoate
CID 59016861

Frequently Asked Questions

What is the IUPAC name of methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
The IUPAC name of methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate (CID 74409159) is methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate.
What is the SMILES notation for methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
The canonical SMILES for methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate is COC(=O)C1CCC2=C(C)C(=O)CC3C4C(C)(C)CCC4(C)CC213.
What is the InChIKey of methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
The InChIKey is PYIWJULOBQCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3.
What are the key properties of methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate is sourced from PubChem (CID 74409159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).