3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C28H49NO5 — CID 10435264

IUPAC3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESC=CCCC(CC(C)(C)C)OC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C28H49NO5/c1-10-11-17-21(19-26(2,3)4)32-24(30)23-22(18-20-15-13-12-14-16-20)29(28(8,9)33-23)25(31)34-27(5,6)7/h10,20-23H,1,11-19H2,2-9H3/t21?,22-,23+/m0/s1
InChIKeyIVDNIIWFKUHMKX-ATTQYFOMSA-N
MW479.70 g/mol
LogP7.01
Rot. Bonds8

About 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 10435264) has the molecular formula C28H49NO5 and a molecular weight of 479.70 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID10435264
Molecular FormulaC28H49NO5
Molecular Weight479.70 g/mol
Exact Mass479.36
IUPAC Name3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESC=CCCC(CC(C)(C)C)OC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C28H49NO5/c1-10-11-17-21(19-26(2,3)4)32-24(30)23-22(18-20-15-13-12-14-16-20)29(28(8,9)33-23)25(31)34-27(5,6)7/h10,20-23H,1,11-19H2,2-9H3/t21?,22-,23+/m0/s1
InChIKeyIVDNIIWFKUHMKX-ATTQYFOMSA-N
XLogP7.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 5-O-(2-methylnon-8-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10480273
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399386
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2S)-2-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139646157
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
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
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
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
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 14654508
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1,1,3,3-tetraoxo-1,3-dithian-2-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 15107583
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14654502
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70067148

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 10435264) is 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (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-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is C=CCCC(CC(C)(C)C)OC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is IVDNIIWFKUHMKX-ATTQYFOMSA-N. The full InChI is InChI=1S/C28H49NO5/c1-10-11-17-21(19-26(2,3)4)32-24(30)23-22(18-20-15-13-12-14-16-20)29(28(8,9)33-23)25(31)34-27(5,6)7/h10,20-23H,1,11-19H2,2-9H3/t21?,22-,23+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 479.70 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 10435264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).