benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate

C22H29NO5 — CID 67065434

IUPACbenzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C(C)C[C@@H]1C[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H29NO5/c1-14(2)11-17-12-18(27-20(17)24)19-15(3)28-22(4,5)23(19)21(25)26-13-16-9-7-6-8-10-16/h6-10,15,17-19H,1,11-13H2,2-5H3/t15-,17-,18+,19+/m1/s1
InChIKeyMGQMYLAOXHSLGP-YSHGAJCASA-N
MW387.48 g/mol
LogP4.05
Rot. Bonds5

About benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate

benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 67065434) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID67065434
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namebenzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C(C)C[C@@H]1C[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H29NO5/c1-14(2)11-17-12-18(27-20(17)24)19-15(3)28-22(4,5)23(19)21(25)26-13-16-9-7-6-8-10-16/h6-10,15,17-19H,1,11-13H2,2-5H3/t15-,17-,18+,19+/m1/s1
InChIKeyMGQMYLAOXHSLGP-YSHGAJCASA-N
XLogP4.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate (CID 67065434) is benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate is C=C(C)C[C@@H]1C[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OCc2ccccc2)OC1=O.
What is the InChIKey of benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is MGQMYLAOXHSLGP-YSHGAJCASA-N. The full InChI is InChI=1S/C22H29NO5/c1-14(2)11-17-12-18(27-20(17)24)19-15(3)28-22(4,5)23(19)21(25)26-13-16-9-7-6-8-10-16/h6-10,15,17-19H,1,11-13H2,2-5H3/t15-,17-,18+,19+/m1/s1.
What are the key properties of benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67065434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).