benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

C19H27NO5 — CID 134847757

IUPACbenzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCCC1(CC)O[C@@H]2[C@H](CCO)OC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-3-19(4-2)20(15-13-23-16(10-11-21)17(15)25-19)18(22)24-12-14-8-6-5-7-9-14/h5-9,15-17,21H,3-4,10-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyLWJXICWCICOROV-ULQDDVLXSA-N
MW349.43 g/mol
LogP2.69
Rot. Bonds6

About benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (PubChem CID 134847757) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
PubChem CID134847757
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namebenzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCCC1(CC)O[C@@H]2[C@H](CCO)OC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-3-19(4-2)20(15-13-23-16(10-11-21)17(15)25-19)18(22)24-12-14-8-6-5-7-9-14/h5-9,15-17,21H,3-4,10-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyLWJXICWCICOROV-ULQDDVLXSA-N
XLogP2.69
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The IUPAC name of benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (CID 134847757) is benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The canonical SMILES for benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is CCC1(CC)O[C@@H]2[C@H](CCO)OC[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The InChIKey is LWJXICWCICOROV-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-19(4-2)20(15-13-23-16(10-11-21)17(15)25-19)18(22)24-12-14-8-6-5-7-9-14/h5-9,15-17,21H,3-4,10-13H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 134847757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).