ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate

C14H24O3 — CID 134862511

IUPACethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C2C(C)(C)CC[C@@H](O)[C@@]21C
InChIInChI=1S/C14H24O3/c1-5-17-11(16)8-9-12-13(2,3)7-6-10(15)14(9,12)4/h9-10,12,15H,5-8H2,1-4H3/t9-,10+,12?,14-/m0/s1
InChIKeyCPVLWDXANKJZNE-DITRRLLASA-N
MW240.34 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate

ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate (PubChem CID 134862511) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate
PubChem CID134862511
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C2C(C)(C)CC[C@@H](O)[C@@]21C
InChIInChI=1S/C14H24O3/c1-5-17-11(16)8-9-12-13(2,3)7-6-10(15)14(9,12)4/h9-10,12,15H,5-8H2,1-4H3/t9-,10+,12?,14-/m0/s1
InChIKeyCPVLWDXANKJZNE-DITRRLLASA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate (CID 134862511) is ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate is CCOC(=O)C[C@H]1C2C(C)(C)CC[C@@H](O)[C@@]21C.
What is the InChIKey of ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate?
The InChIKey is CPVLWDXANKJZNE-DITRRLLASA-N. The full InChI is InChI=1S/C14H24O3/c1-5-17-11(16)8-9-12-13(2,3)7-6-10(15)14(9,12)4/h9-10,12,15H,5-8H2,1-4H3/t9-,10+,12?,14-/m0/s1.
What are the key properties of ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate?
ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate has a molecular weight of 240.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,7S)-2-hydroxy-1,5,5-trimethyl-7-bicyclo[4.1.0]heptanyl]acetate is sourced from PubChem (CID 134862511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).