ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate

C22H26O4 — CID 71734902

IUPACethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@H](CO)[C@@H]1C
InChIInChI=1S/C22H26O4/c1-3-25-21(24)22(14-17-10-6-4-7-11-17)16(2)19(15-23)20(26-22)18-12-8-5-9-13-18/h4-13,16,19-20,23H,3,14-15H2,1-2H3/t16-,19+,20-,22-/m0/s1
InChIKeyNGTAGWKOZDUXKV-SZFLOTBDSA-N
MW354.45 g/mol
LogP3.55
Rot. Bonds6

About ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate

ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate (PubChem CID 71734902) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate
PubChem CID71734902
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nameethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@H](CO)[C@@H]1C
InChIInChI=1S/C22H26O4/c1-3-25-21(24)22(14-17-10-6-4-7-11-17)16(2)19(15-23)20(26-22)18-12-8-5-9-13-18/h4-13,16,19-20,23H,3,14-15H2,1-2H3/t16-,19+,20-,22-/m0/s1
InChIKeyNGTAGWKOZDUXKV-SZFLOTBDSA-N
XLogP3.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-benzyl-5-(hydroxymethyl)-4-methyl-2-phenyloxolan-3-yl]methanol
CID 71734462
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
CID 71734645
ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
CID 78163822
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 142637042
ethyl (2S,3S,4S,5R)-3-methyl-2-(naphthalen-1-ylmethyl)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734740

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate (CID 71734902) is ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@H](CO)[C@@H]1C.
What is the InChIKey of ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate?
The InChIKey is NGTAGWKOZDUXKV-SZFLOTBDSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-25-21(24)22(14-17-10-6-4-7-11-17)16(2)19(15-23)20(26-22)18-12-8-5-9-13-18/h4-13,16,19-20,23H,3,14-15H2,1-2H3/t16-,19+,20-,22-/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate?
ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate is sourced from PubChem (CID 71734902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).