3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C30H45NO7 — CID 10369760

IUPAC3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(=O)OCCCCC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C30H45NO7/c1-29(2,3)38-28(34)31-24(20-22-14-8-6-9-15-22)26(37-30(31,4)5)27(33)35-19-13-12-18-25(32)36-21-23-16-10-7-11-17-23/h7,10-11,16-17,22,24,26H,6,8-9,12-15,18-21H2,1-5H3/t24-,26+/m0/s1
InChIKeyXVIHRUNHOQGBCL-AZGAKELHSA-N
MW531.69 g/mol
LogP6.15
Rot. Bonds10

About 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 10369760) has the molecular formula C30H45NO7 and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID10369760
Molecular FormulaC30H45NO7
Molecular Weight531.69 g/mol
Exact Mass531.32
IUPAC Name3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(=O)OCCCCC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C30H45NO7/c1-29(2,3)38-28(34)31-24(20-22-14-8-6-9-15-22)26(37-30(31,4)5)27(33)35-19-13-12-18-25(32)36-21-23-16-10-7-11-17-23/h7,10-11,16-17,22,24,26H,6,8-9,12-15,18-21H2,1-5H3/t24-,26+/m0/s1
InChIKeyXVIHRUNHOQGBCL-AZGAKELHSA-N
XLogP6.15
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70067148
tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67939588
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
CID 70045765
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
benzyl (4S)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57117890
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70361757
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14724388
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
tert-butyl (4R)-4-(cyclohexylmethyl)-5-[1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70123713
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11102496

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 10369760) is 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(=O)OCCCCC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is XVIHRUNHOQGBCL-AZGAKELHSA-N. The full InChI is InChI=1S/C30H45NO7/c1-29(2,3)38-28(34)31-24(20-22-14-8-6-9-15-22)26(37-30(31,4)5)27(33)35-19-13-12-18-25(32)36-21-23-16-10-7-11-17-23/h7,10-11,16-17,22,24,26H,6,8-9,12-15,18-21H2,1-5H3/t24-,26+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 531.69 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 10369760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).