methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate

C12H18O5 — CID 174153658

IUPACmethyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCC[C@H]1OC=C(C(=O)OC)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H18O5/c1-5-10-7(2)11(17-8(3)13)9(6-16-10)12(14)15-4/h6-7,10-11H,5H2,1-4H3/t7-,10+,11-/m0/s1
InChIKeyMWGUFZHOYVPJDQ-XROYCOCOSA-N
MW242.27 g/mol
LogP1.42
Rot. Bonds3

About methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 174153658) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID174153658
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCC[C@H]1OC=C(C(=O)OC)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H18O5/c1-5-10-7(2)11(17-8(3)13)9(6-16-10)12(14)15-4/h6-7,10-11H,5H2,1-4H3/t7-,10+,11-/m0/s1
InChIKeyMWGUFZHOYVPJDQ-XROYCOCOSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 174153658) is methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate is CC[C@H]1OC=C(C(=O)OC)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is MWGUFZHOYVPJDQ-XROYCOCOSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-10-7(2)11(17-8(3)13)9(6-16-10)12(14)15-4/h6-7,10-11H,5H2,1-4H3/t7-,10+,11-/m0/s1.
What are the key properties of methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 174153658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).