ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate

C12H18O4 — CID 135075603

IUPACethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-5-15-11(13)9-6-8(4)10(7(2)3)12(14)16-9/h6-8,10H,5H2,1-4H3/t8-,10+/m0/s1
InChIKeyPZQRKCREKXZOCU-WCBMZHEXSA-N
MW226.27 g/mol
LogP1.90
Rot. Bonds3

About ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate

ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate (PubChem CID 135075603) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
PubChem CID135075603
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-5-15-11(13)9-6-8(4)10(7(2)3)12(14)16-9/h6-8,10H,5H2,1-4H3/t8-,10+/m0/s1
InChIKeyPZQRKCREKXZOCU-WCBMZHEXSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate (CID 135075603) is ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate is CCOC(=O)C1=C[C@H](C)[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The InChIKey is PZQRKCREKXZOCU-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-15-11(13)9-6-8(4)10(7(2)3)12(14)16-9/h6-8,10H,5H2,1-4H3/t8-,10+/m0/s1.
What are the key properties of ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 135075603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).