methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate

C17H18O2 — CID 11964280

IUPACmethyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@]3(C)C[C@]31C=Cc1ccccc12
InChIInChI=1S/C17H18O2/c1-15-9-10-17(14(18)19-2)13-6-4-3-5-12(13)7-8-16(15,17)11-15/h3-8H,9-11H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyPJRINPCQUAMUAF-BBWFWOEESA-N
MW254.33 g/mol
LogP3.31
Rot. Bonds1

About methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate

methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate (PubChem CID 11964280) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate
PubChem CID11964280
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Namemethyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@]3(C)C[C@]31C=Cc1ccccc12
InChIInChI=1S/C17H18O2/c1-15-9-10-17(14(18)19-2)13-6-4-3-5-12(13)7-8-16(15,17)11-15/h3-8H,9-11H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyPJRINPCQUAMUAF-BBWFWOEESA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate (CID 11964280) is methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate is COC(=O)[C@@]12CC[C@@]3(C)C[C@]31C=Cc1ccccc12.
What is the InChIKey of methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate?
The InChIKey is PJRINPCQUAMUAF-BBWFWOEESA-N. The full InChI is InChI=1S/C17H18O2/c1-15-9-10-17(14(18)19-2)13-6-4-3-5-12(13)7-8-16(15,17)11-15/h3-8H,9-11H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate?
methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10R,13S)-13-methyltetracyclo[8.4.0.01,13.04,9]tetradeca-2,4,6,8-tetraene-10-carboxylate is sourced from PubChem (CID 11964280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).