1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate

C13H22O5 — CID 58516336

IUPAC1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC)[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C13H22O5/c1-4-17-13(15)11(8-12(14)16-3)10-5-6-18-9(2)7-10/h9-11H,4-8H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyRZDPAMGUNGCUPJ-QRHSGQBVSA-N
MW258.31 g/mol
LogP1.54
Rot. Bonds5

About 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate

1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate (PubChem CID 58516336) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate
PubChem CID58516336
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC)[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C13H22O5/c1-4-17-13(15)11(8-12(14)16-3)10-5-6-18-9(2)7-10/h9-11H,4-8H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyRZDPAMGUNGCUPJ-QRHSGQBVSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Ethyloxan-4-yl)acetic acid
CID 22235158
Methyl 4-(propan-2-yloxy)cyclohexane-1-carboxylate
CID 91636192
Cadopherone C
CID 139590913
Acaranoic acid
CID 101967122
Methyl (1s,4s)-4-(pentyloxy)cyclohexane-1-carboxylate
CID 114450461
diethyl (1S,2S,4S,5S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
CID 156857717
trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
CID 166752557
Diethyl 4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
CID 168116191
Cyclohexanecarboxylic acid, 4-methoxy-, propyl ester
CID 91695741
Cyclohexanecarboxylic acid, 4-methoxy-, butyl ester
CID 91695742
Cyclohexanecarboxylic acid, 4-methoxy-, pentyl ester
CID 91695743
Cyclohexanecarboxylic acid, 4-methoxy-, hexyl ester
CID 91695744

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate (CID 58516336) is 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate is CCOC(=O)C(CC(=O)OC)[C@H]1CCO[C@@H](C)C1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate?
The InChIKey is RZDPAMGUNGCUPJ-QRHSGQBVSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-17-13(15)11(8-12(14)16-3)10-5-6-18-9(2)7-10/h9-11H,4-8H2,1-3H3/t9-,10-,11?/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate?
1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate is sourced from PubChem (CID 58516336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).