methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate

C21H30O3 — CID 25229139

IUPACmethyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213
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/t14-,15+,17-,20-,21+/m1/s1
InChIKeyPYIWJULOBQCXEN-ZCTIPADRSA-N
MW330.47 g/mol
LogP4.31
Rot. Bonds1

About methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate

methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate (PubChem CID 25229139) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
PubChem CID25229139
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213
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/t14-,15+,17-,20-,21+/m1/s1
InChIKeyPYIWJULOBQCXEN-ZCTIPADRSA-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 (1R,2S,9S,10R,14R)-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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate (CID 25229139) is methyl (1R,2S,9S,10R,14R)-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 (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate is COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213.
What is the InChIKey of methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
The InChIKey is PYIWJULOBQCXEN-ZCTIPADRSA-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/t14-,15+,17-,20-,21+/m1/s1.
What are the key properties of methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate?
methyl (1R,2S,9S,10R,14R)-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 (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate is sourced from PubChem (CID 25229139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).