ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate

C15H24O3 — CID 15479313

IUPACethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESC=C[C@]12CC[C@H](C[C@]1(O)CC(=O)OCC)C2(C)C
InChIInChI=1S/C15H24O3/c1-5-14-8-7-11(13(14,3)4)9-15(14,17)10-12(16)18-6-2/h5,11,17H,1,6-10H2,2-4H3/t11-,14-,15+/m1/s1
InChIKeyDRQWWQZYHXNWLV-DFBGVHRSSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate

ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 15479313) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID15479313
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESC=C[C@]12CC[C@H](C[C@]1(O)CC(=O)OCC)C2(C)C
InChIInChI=1S/C15H24O3/c1-5-14-8-7-11(13(14,3)4)9-15(14,17)10-12(16)18-6-2/h5,11,17H,1,6-10H2,2-4H3/t11-,14-,15+/m1/s1
InChIKeyDRQWWQZYHXNWLV-DFBGVHRSSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
(1s,2s,4r)-2-Carboxymethyl-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]heptane
CID 15479314
(3aS,5aR,6R,8aS,8bS)-5a-ethenyl-8a-hydroxy-6,8b-dimethyl-1,3a,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-3,4-dione
CID 101909759
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 102378092
Tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 54479555
2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 140986141
methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
CID 141028146
2-(2-Hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 141734827
6-Ethoxy-6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 153712837
methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 11345117
ethyl (1R,2S,3R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclopentane-1-carboxylate
CID 13717344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate (CID 15479313) is ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate is C=C[C@]12CC[C@H](C[C@]1(O)CC(=O)OCC)C2(C)C.
What is the InChIKey of ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is DRQWWQZYHXNWLV-DFBGVHRSSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-14-8-7-11(13(14,3)4)9-15(14,17)10-12(16)18-6-2/h5,11,17H,1,6-10H2,2-4H3/t11-,14-,15+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 252.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 15479313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).