trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate

C15H24O6 — CID 11680989

IUPACtrans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate
SMILESCC[C@]1([C@@]2(C(=O)OC)CCC[C@@](O)(COC(C)=O)C2)CO1
InChIInChI=1S/C15H24O6/c1-4-15(10-21-15)14(12(17)19-3)7-5-6-13(18,8-14)9-20-11(2)16/h18H,4-10H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyAZHHXPMNERNHJP-SOUVJXGZSA-N
MW300.35 g/mol
LogP1.19
Rot. Bonds5

About trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate

trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate (PubChem CID 11680989) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate
PubChem CID11680989
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametrans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate
SMILESCC[C@]1([C@@]2(C(=O)OC)CCC[C@@](O)(COC(C)=O)C2)CO1
InChIInChI=1S/C15H24O6/c1-4-15(10-21-15)14(12(17)19-3)7-5-6-13(18,8-14)9-20-11(2)16/h18H,4-10H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyAZHHXPMNERNHJP-SOUVJXGZSA-N
XLogP1.19
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2R,3S,4S,7R)-2-[(1R)-1-acetyloxy-2-hydroxyethyl]-4-(hydroxymethyl)-2,4-dimethyl-1-oxaspiro[2.5]octan-7-yl]propanoate
CID 11013772
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
Diethyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742310
Dipropyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742501
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
CID 139120347
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
3-Propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate
CID 57253792
3-(3-Ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid
CID 87410081
5-Ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid
CID 87499858
2-(3,3-Dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid
CID 89163466
Methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate
CID 89163467

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate (CID 11680989) is trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate is CC[C@]1([C@@]2(C(=O)OC)CCC[C@@](O)(COC(C)=O)C2)CO1.
What is the InChIKey of trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is AZHHXPMNERNHJP-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-15(10-21-15)14(12(17)19-3)7-5-6-13(18,8-14)9-20-11(2)16/h18H,4-10H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate?
trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-(acetyloxymethyl)-1-[(2S)-2-ethyloxiran-2-yl]-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11680989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).