tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C18H32INO4 — CID 24824419

IUPACtert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]([C@H](O)[C@H](C)/C=C/I)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H32INO4/c1-11(9-10-19)14(21)12(2)15-13(3)20(18(7,8)23-15)16(22)24-17(4,5)6/h9-15,21H,1-8H3/b10-9+/t11-,12+,13-,14-,15+/m1/s1
InChIKeyXZRMHDANYQRDEA-OIKSBZNYSA-N
MW453.36 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 24824419) has the molecular formula C18H32INO4 and a molecular weight of 453.36 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID24824419
Molecular FormulaC18H32INO4
Molecular Weight453.36 g/mol
Exact Mass453.14
IUPAC Nametert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]([C@H](O)[C@H](C)/C=C/I)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H32INO4/c1-11(9-10-19)14(21)12(2)15-13(3)20(18(7,8)23-15)16(22)24-17(4,5)6/h9-15,21H,1-8H3/b10-9+/t11-,12+,13-,14-,15+/m1/s1
InChIKeyXZRMHDANYQRDEA-OIKSBZNYSA-N
XLogP4.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10565080
tert-butyl (4R,5S)-5-[(2S,3R,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11163230
tert-butyl (4S)-4-[(1S,2S)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14928564
tert-butyl (4R,5S)-2,2,4-trimethyl-5-[(2R,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134940881
(S)-tert-Butyl 4-((R)-2-(hydroxymethyl)pent-4-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 58011478
Tert-butyl 4-[2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59201416
tert-butyl 4-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67253127
tert-butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67253130
tert-butyl (4S)-4-[2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 89103299
tert-butyl (4S)-4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124566557
Tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 5239019
tert-butyl (4S)-4-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10085342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 24824419) is tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]([C@H](O)[C@H](C)/C=C/I)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XZRMHDANYQRDEA-OIKSBZNYSA-N. The full InChI is InChI=1S/C18H32INO4/c1-11(9-10-19)14(21)12(2)15-13(3)20(18(7,8)23-15)16(22)24-17(4,5)6/h9-15,21H,1-8H3/b10-9+/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 453.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-[(E,2S,3R,4R)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 24824419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).