methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H20O3 — CID 10704967

IUPACmethyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESC=C(C)[C@H]1C[C@]2(O)C(C)=C[C@H]1C[C@H]2C(=O)OC
InChIInChI=1S/C14H20O3/c1-8(2)11-7-14(16)9(3)5-10(11)6-12(14)13(15)17-4/h5,10-12,16H,1,6-7H2,2-4H3/t10-,11+,12-,14-/m0/s1
InChIKeyOCGLJUBXQKKYJW-OPDFLTKYSA-N
MW236.31 g/mol
LogP2.07
Rot. Bonds2

About methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10704967) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10704967
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESC=C(C)[C@H]1C[C@]2(O)C(C)=C[C@H]1C[C@H]2C(=O)OC
InChIInChI=1S/C14H20O3/c1-8(2)11-7-14(16)9(3)5-10(11)6-12(14)13(15)17-4/h5,10-12,16H,1,6-7H2,2-4H3/t10-,11+,12-,14-/m0/s1
InChIKeyOCGLJUBXQKKYJW-OPDFLTKYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10704967) is methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is C=C(C)[C@H]1C[C@]2(O)C(C)=C[C@H]1C[C@H]2C(=O)OC.
What is the InChIKey of methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is OCGLJUBXQKKYJW-OPDFLTKYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)11-7-14(16)9(3)5-10(11)6-12(14)13(15)17-4/h5,10-12,16H,1,6-7H2,2-4H3/t10-,11+,12-,14-/m0/s1.
What are the key properties of methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10704967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).