methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O3 — CID 131207370

IUPACmethyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O3/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h2-3,5-8,10H,4H2,1H3/t5-,6+,7-,8+/m0/s1
InChIKeyDKKOUBFKWULVHQ-FKSUSPILSA-N
MW168.19 g/mol
LogP0.34
Rot. Bonds1

About methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 131207370) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID131207370
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O3/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h2-3,5-8,10H,4H2,1H3/t5-,6+,7-,8+/m0/s1
InChIKeyDKKOUBFKWULVHQ-FKSUSPILSA-N
XLogP0.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 131207370) is methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@H](O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DKKOUBFKWULVHQ-FKSUSPILSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h2-3,5-8,10H,4H2,1H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 131207370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).