methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate

C13H12O2 — CID 125036000

IUPACmethyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3c4ccccc4[C@@H]1[C@H]32
InChIInChI=1S/C13H12O2/c1-15-12(14)13-6-9-7-4-2-3-5-8(7)10(13)11(9)13/h2-5,9-11H,6H2,1H3/t9-,10-,11+,13-/m1/s1
InChIKeySRTJGPBDVOEMHP-HNCHTBHHSA-N
MW200.24 g/mol
LogP2.06
Rot. Bonds1

About methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate

methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate (PubChem CID 125036000) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
PubChem CID125036000
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Namemethyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3c4ccccc4[C@@H]1[C@H]32
InChIInChI=1S/C13H12O2/c1-15-12(14)13-6-9-7-4-2-3-5-8(7)10(13)11(9)13/h2-5,9-11H,6H2,1H3/t9-,10-,11+,13-/m1/s1
InChIKeySRTJGPBDVOEMHP-HNCHTBHHSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
The IUPAC name of methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate (CID 125036000) is methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate is COC(=O)[C@]12C[C@@H]3c4ccccc4[C@@H]1[C@H]32.
What is the InChIKey of methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
The InChIKey is SRTJGPBDVOEMHP-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H12O2/c1-15-12(14)13-6-9-7-4-2-3-5-8(7)10(13)11(9)13/h2-5,9-11H,6H2,1H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate has a molecular weight of 200.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate is sourced from PubChem (CID 125036000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).