3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate

C15H16O6 — CID 58431276

IUPAC3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C=O)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16O6/c1-19-15(18)13-12(7-11(8-16)21-13)14(17)20-9-10-5-3-2-4-6-10/h2-6,8,11-13H,7,9H2,1H3/t11?,12-,13-/m0/s1
InChIKeyYRLVUUITFYNLEG-SPOOISQMSA-N
MW292.29 g/mol
LogP0.88
Rot. Bonds5

About 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate

3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate (PubChem CID 58431276) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate
PubChem CID58431276
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C=O)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16O6/c1-19-15(18)13-12(7-11(8-16)21-13)14(17)20-9-10-5-3-2-4-6-10/h2-6,8,11-13H,7,9H2,1H3/t11?,12-,13-/m0/s1
InChIKeyYRLVUUITFYNLEG-SPOOISQMSA-N
XLogP0.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate
CID 101156160
2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate
CID 11088221

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate (CID 58431276) is 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate is COC(=O)[C@H]1OC(C=O)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate?
The InChIKey is YRLVUUITFYNLEG-SPOOISQMSA-N. The full InChI is InChI=1S/C15H16O6/c1-19-15(18)13-12(7-11(8-16)21-13)14(17)20-9-10-5-3-2-4-6-10/h2-6,8,11-13H,7,9H2,1H3/t11?,12-,13-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate?
3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate is sourced from PubChem (CID 58431276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).