tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H43NO7 — CID 54264980

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]([C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)[C@H](O)CCCO
InChIInChI=1S/C24H43NO7/c1-23(2,3)32-22(29)25-17(15-16-11-8-7-9-12-16)20(31-24(25,4)5)19(21(28)30-6)18(27)13-10-14-26/h16-20,26-27H,7-15H2,1-6H3/t17-,18+,19+,20-/m0/s1
InChIKeyRGDCUGNUCZVZAH-NMLBUPMWSA-N
MW457.61 g/mol
LogP3.62
Rot. Bonds8

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 54264980) has the molecular formula C24H43NO7 and a molecular weight of 457.61 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID54264980
Molecular FormulaC24H43NO7
Molecular Weight457.61 g/mol
Exact Mass457.30
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]([C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)[C@H](O)CCCO
InChIInChI=1S/C24H43NO7/c1-23(2,3)32-22(29)25-17(15-16-11-8-7-9-12-16)20(31-24(25,4)5)19(21(28)30-6)18(27)13-10-14-26/h16-20,26-27H,7-15H2,1-6H3/t17-,18+,19+,20-/m0/s1
InChIKeyRGDCUGNUCZVZAH-NMLBUPMWSA-N
XLogP3.62
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 54264980) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H]([C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)[C@H](O)CCCO.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RGDCUGNUCZVZAH-NMLBUPMWSA-N. The full InChI is InChI=1S/C24H43NO7/c1-23(2,3)32-22(29)25-17(15-16-11-8-7-9-12-16)20(31-24(25,4)5)19(21(28)30-6)18(27)13-10-14-26/h16-20,26-27H,7-15H2,1-6H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.61 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 54264980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).