tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate

C52H91NO13 — CID 135015017

IUPACtert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[C@@H]1OC(COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C52H91NO13/c1-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-35(53(52(17,18)65-36)46(58)66-51(14,15)16)33-59-41-40(64-45(57)50(11,12)13)39(63-44(56)49(8,9)10)38(62-43(55)48(5,6)7)37(61-41)34-60-42(54)47(2,3)4/h31-32,35-41H,19-30,33-34H2,1-18H3/b32-31+/t35-,36+,37?,38+,39?,40?,41+/m0/s1
InChIKeyHTRHXEACGGPGIM-GUWGFCPYSA-N
MW938.29 g/mol
LogP11.19
Rot. Bonds21

About tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 135015017) has the molecular formula C52H91NO13 and a molecular weight of 938.29 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID135015017
Molecular FormulaC52H91NO13
Molecular Weight938.29 g/mol
Exact Mass937.65
IUPAC Nametert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[C@@H]1OC(COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C52H91NO13/c1-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-35(53(52(17,18)65-36)46(58)66-51(14,15)16)33-59-41-40(64-45(57)50(11,12)13)39(63-44(56)49(8,9)10)38(62-43(55)48(5,6)7)37(61-41)34-60-42(54)47(2,3)4/h31-32,35-41H,19-30,33-34H2,1-18H3/b32-31+/t35-,36+,37?,38+,39?,40?,41+/m0/s1
InChIKeyHTRHXEACGGPGIM-GUWGFCPYSA-N
XLogP11.19
TPSA162.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.29
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 45038416
[(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 177406704
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
tert-butyl (4S)-4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12993001
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate (CID 135015017) is tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[C@@H]1OC(COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is HTRHXEACGGPGIM-GUWGFCPYSA-N. The full InChI is InChI=1S/C52H91NO13/c1-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-35(53(52(17,18)65-36)46(58)66-51(14,15)16)33-59-41-40(64-45(57)50(11,12)13)39(63-44(56)49(8,9)10)38(62-43(55)48(5,6)7)37(61-41)34-60-42(54)47(2,3)4/h31-32,35-41H,19-30,33-34H2,1-18H3/b32-31+/t35-,36+,37?,38+,39?,40?,41+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 938.29 g/mol, XLogP of 11.19, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135015017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).