tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate

C34H51NO15 — CID 172518119

IUPACtert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate
SMILESCC(C)(C)OC(=O)CCO[C@H]1[C@H](OCCC(=O)OC(C)(C)C)[C@@H](COC(=O)Oc2ccc([N+](=O)[O-])cc2)OC[C@@H]1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C34H51NO15/c1-32(2,3)48-26(36)14-17-42-24-20-45-25(21-46-31(39)47-23-12-10-22(11-13-23)35(40)41)30(44-19-16-28(38)50-34(7,8)9)29(24)43-18-15-27(37)49-33(4,5)6/h10-13,24-25,29-30H,14-21H2,1-9H3/t24-,25+,29+,30+/m0/s1
InChIKeyUQWXKEOEYROMHC-NLCQSSBISA-N
MW713.77 g/mol
LogP4.86
Rot. Bonds16

About tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate

tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate (PubChem CID 172518119) has the molecular formula C34H51NO15 and a molecular weight of 713.77 g/mol. Its IUPAC name is tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate
PubChem CID172518119
Molecular FormulaC34H51NO15
Molecular Weight713.77 g/mol
Exact Mass713.33
IUPAC Nametert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate
SMILESCC(C)(C)OC(=O)CCO[C@H]1[C@H](OCCC(=O)OC(C)(C)C)[C@@H](COC(=O)Oc2ccc([N+](=O)[O-])cc2)OC[C@@H]1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C34H51NO15/c1-32(2,3)48-26(36)14-17-42-24-20-45-25(21-46-31(39)47-23-12-10-22(11-13-23)35(40)41)30(44-19-16-28(38)50-34(7,8)9)29(24)43-18-15-27(37)49-33(4,5)6/h10-13,24-25,29-30H,14-21H2,1-9H3/t24-,25+,29+,30+/m0/s1
InChIKeyUQWXKEOEYROMHC-NLCQSSBISA-N
XLogP4.86
TPSA194.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate
CID 171480509
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
CID 162116260
tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate
CID 149150815
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478
(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
CID 155794483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate?
The IUPAC name of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate (CID 172518119) is tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate.
What is the SMILES notation for tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate?
The canonical SMILES for tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate is CC(C)(C)OC(=O)CCO[C@H]1[C@H](OCCC(=O)OC(C)(C)C)[C@@H](COC(=O)Oc2ccc([N+](=O)[O-])cc2)OC[C@@H]1OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate?
The InChIKey is UQWXKEOEYROMHC-NLCQSSBISA-N. The full InChI is InChI=1S/C34H51NO15/c1-32(2,3)48-26(36)14-17-42-24-20-45-25(21-46-31(39)47-23-12-10-22(11-13-23)35(40)41)30(44-19-16-28(38)50-34(7,8)9)29(24)43-18-15-27(37)49-33(4,5)6/h10-13,24-25,29-30H,14-21H2,1-9H3/t24-,25+,29+,30+/m0/s1.
What are the key properties of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate?
tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate has a molecular weight of 713.77 g/mol, XLogP of 4.86, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate is sourced from PubChem (CID 172518119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).