methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate

C13H16O2 — CID 95565401

IUPACmethyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate
SMILESCOC(=O)C1=CC[C@@]23C=CC[C@@H]2CC[C@@H]13
InChIInChI=1S/C13H16O2/c1-15-12(14)10-6-8-13-7-2-3-9(13)4-5-11(10)13/h2,6-7,9,11H,3-5,8H2,1H3/t9-,11+,13+/m1/s1
InChIKeyQYPIELPMZNOMBJ-CDMKHQONSA-N
MW204.27 g/mol
LogP2.46
Rot. Bonds1

About methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate

methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate (PubChem CID 95565401) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate
PubChem CID95565401
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate
SMILESCOC(=O)C1=CC[C@@]23C=CC[C@@H]2CC[C@@H]13
InChIInChI=1S/C13H16O2/c1-15-12(14)10-6-8-13-7-2-3-9(13)4-5-11(10)13/h2,6-7,9,11H,3-5,8H2,1H3/t9-,11+,13+/m1/s1
InChIKeyQYPIELPMZNOMBJ-CDMKHQONSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45359512
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
CID 46937034
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
1-Deoxy-11-oxopentalenate
CID 38356048
Subergorgic Acid Methyl Ester
CID 9992881
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
Tremutin H
CID 156011538
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
1-Deoxypentalenate
CID 70678894
1-Deoxypentalenic acid
CID 10988200
methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 12040935
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate?
The IUPAC name of methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate (CID 95565401) is methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate?
The canonical SMILES for methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate is COC(=O)C1=CC[C@@]23C=CC[C@@H]2CC[C@@H]13.
What is the InChIKey of methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate?
The InChIKey is QYPIELPMZNOMBJ-CDMKHQONSA-N. The full InChI is InChI=1S/C13H16O2/c1-15-12(14)10-6-8-13-7-2-3-9(13)4-5-11(10)13/h2,6-7,9,11H,3-5,8H2,1H3/t9-,11+,13+/m1/s1.
What are the key properties of methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate?
methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate has a molecular weight of 204.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,8S)-tricyclo[6.3.0.01,5]undeca-3,10-diene-4-carboxylate is sourced from PubChem (CID 95565401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).