ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate

C18H24O2 — CID 59094022

IUPACethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate
SMILESCCOC(=O)CC1(Cc2ccccc2)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C18H24O2/c1-2-20-17(19)13-18(10-14-6-4-3-5-7-14)11-15-8-9-16(15)12-18/h3-7,15-16H,2,8-13H2,1H3/t15-,16+,18?
InChIKeyYHERKOFQTSUKCY-BYICEURKSA-N
MW272.39 g/mol
LogP3.99
Rot. Bonds5

About ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate

ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate (PubChem CID 59094022) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate
PubChem CID59094022
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Nameethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate
SMILESCCOC(=O)CC1(Cc2ccccc2)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C18H24O2/c1-2-20-17(19)13-18(10-14-6-4-3-5-7-14)11-15-8-9-16(15)12-18/h3-7,15-16H,2,8-13H2,1H3/t15-,16+,18?
InChIKeyYHERKOFQTSUKCY-BYICEURKSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate (CID 59094022) is ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate is CCOC(=O)CC1(Cc2ccccc2)C[C@H]2CC[C@H]2C1.
What is the InChIKey of ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate?
The InChIKey is YHERKOFQTSUKCY-BYICEURKSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-20-17(19)13-18(10-14-6-4-3-5-7-14)11-15-8-9-16(15)12-18/h3-7,15-16H,2,8-13H2,1H3/t15-,16+,18?.
What are the key properties of ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate?
ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate has a molecular weight of 272.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-3-benzyl-3-bicyclo[3.2.0]heptanyl]acetate is sourced from PubChem (CID 59094022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).