methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate

C18H22O3 — CID 16726704

IUPACmethyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate
SMILESC=C[C@H]1C[C@H]2C=CC[C@]3(C(=O)OC)CC=CC[C@@]2(C1)C3=O
InChIInChI=1S/C18H22O3/c1-3-13-11-14-7-6-10-17(16(20)21-2)8-4-5-9-18(14,12-13)15(17)19/h3-7,13-14H,1,8-12H2,2H3/t13-,14+,17+,18-/m0/s1
InChIKeyCSJJCCTURASCBR-JFTQMJAMSA-N
MW286.37 g/mol
LogP3.22
Rot. Bonds2

About methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate

methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate (PubChem CID 16726704) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate
PubChem CID16726704
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate
SMILESC=C[C@H]1C[C@H]2C=CC[C@]3(C(=O)OC)CC=CC[C@@]2(C1)C3=O
InChIInChI=1S/C18H22O3/c1-3-13-11-14-7-6-10-17(16(20)21-2)8-4-5-9-18(14,12-13)15(17)19/h3-7,13-14H,1,8-12H2,2H3/t13-,14+,17+,18-/m0/s1
InChIKeyCSJJCCTURASCBR-JFTQMJAMSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate?
The IUPAC name of methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate (CID 16726704) is methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate.
What is the SMILES notation for methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate?
The canonical SMILES for methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate is C=C[C@H]1C[C@H]2C=CC[C@]3(C(=O)OC)CC=CC[C@@]2(C1)C3=O.
What is the InChIKey of methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate?
The InChIKey is CSJJCCTURASCBR-JFTQMJAMSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-13-11-14-7-6-10-17(16(20)21-2)8-4-5-9-18(14,12-13)15(17)19/h3-7,13-14H,1,8-12H2,2H3/t13-,14+,17+,18-/m0/s1.
What are the key properties of methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate?
methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate is sourced from PubChem (CID 16726704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).