ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate

C15H24O5 — CID 10613056

IUPACethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCCO
InChIInChI=1S/C15H24O5/c1-3-19-14(18)15(11-20-12(2)17)9-5-4-7-13(15)8-6-10-16/h4,7,13,16H,3,5-6,8-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyCOZIYOCRDUZWAG-HIFRSBDPSA-N
MW284.35 g/mol
LogP1.84
Rot. Bonds7

About ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate

ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate (PubChem CID 10613056) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate
PubChem CID10613056
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCCO
InChIInChI=1S/C15H24O5/c1-3-19-14(18)15(11-20-12(2)17)9-5-4-7-13(15)8-6-10-16/h4,7,13,16H,3,5-6,8-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyCOZIYOCRDUZWAG-HIFRSBDPSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate (CID 10613056) is ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCCO.
What is the InChIKey of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is COZIYOCRDUZWAG-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-19-14(18)15(11-20-12(2)17)9-5-4-7-13(15)8-6-10-16/h4,7,13,16H,3,5-6,8-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate?
ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-hydroxypropyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10613056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).