ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate

C10H18O4 — CID 11805767

IUPACethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1OCC(C)(C)[C@]1(C)O
InChIInChI=1S/C10H18O4/c1-5-13-8(11)7-10(4,12)9(2,3)6-14-7/h7,12H,5-6H2,1-4H3/t7-,10-/m1/s1
InChIKeyCGUCKQLCIVFICB-GMSGAONNSA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds2

About ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate

ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate (PubChem CID 11805767) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate
PubChem CID11805767
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1OCC(C)(C)[C@]1(C)O
InChIInChI=1S/C10H18O4/c1-5-13-8(11)7-10(4,12)9(2,3)6-14-7/h7,12H,5-6H2,1-4H3/t7-,10-/m1/s1
InChIKeyCGUCKQLCIVFICB-GMSGAONNSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate (CID 11805767) is ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate is CCOC(=O)[C@H]1OCC(C)(C)[C@]1(C)O.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate?
The InChIKey is CGUCKQLCIVFICB-GMSGAONNSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-13-8(11)7-10(4,12)9(2,3)6-14-7/h7,12H,5-6H2,1-4H3/t7-,10-/m1/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate?
ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate is sourced from PubChem (CID 11805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).