tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate

C28H50O9 — CID 169299275

IUPACtert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](COC(=O)OC(C)(C)C)OC(=O)[C@@]1(C)O
InChIInChI=1S/C28H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-25(30)36-23-22(35-24(29)28(23,5)32)21-34-26(31)37-27(2,3)4/h22-23,32H,6-21H2,1-5H3/t22-,23-,28+/m1/s1
InChIKeyLKJRLIVUQLICJH-MRJKTFCFSA-N
MW530.70 g/mol
LogP6.62
Rot. Bonds18

About tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate

tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate (PubChem CID 169299275) has the molecular formula C28H50O9 and a molecular weight of 530.70 g/mol. Its IUPAC name is tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate
PubChem CID169299275
Molecular FormulaC28H50O9
Molecular Weight530.70 g/mol
Exact Mass530.35
IUPAC Nametert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](COC(=O)OC(C)(C)C)OC(=O)[C@@]1(C)O
InChIInChI=1S/C28H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-25(30)36-23-22(35-24(29)28(23,5)32)21-34-26(31)37-27(2,3)4/h22-23,32H,6-21H2,1-5H3/t22-,23-,28+/m1/s1
InChIKeyLKJRLIVUQLICJH-MRJKTFCFSA-N
XLogP6.62
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate
CID 169299237
tert-butyl [(2R,3R,4S)-4-hydroxy-4-methyl-5-oxo-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate
CID 169299199
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
[(2R,3R,4S)-4-hydroxy-4-methyl-5-oxo-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl methyl carbonate
CID 169299289
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate (CID 169299275) is tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate is CCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](COC(=O)OC(C)(C)C)OC(=O)[C@@]1(C)O.
What is the InChIKey of tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate?
The InChIKey is LKJRLIVUQLICJH-MRJKTFCFSA-N. The full InChI is InChI=1S/C28H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-25(30)36-23-22(35-24(29)28(23,5)32)21-34-26(31)37-27(2,3)4/h22-23,32H,6-21H2,1-5H3/t22-,23-,28+/m1/s1.
What are the key properties of tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate?
tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate has a molecular weight of 530.70 g/mol, XLogP of 6.62, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate is sourced from PubChem (CID 169299275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).