[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate

C31H47NO9 — CID 171358412

IUPAC[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H47NO9/c1-5-6-7-8-9-10-11-12-13-17-20-32-30(36)28(37-21-25-18-15-14-16-19-25)26-27(38-22(2)33)29(39-23(3)34)31(41-26)40-24(4)35/h14-16,18-19,26-29,31H,5-13,17,20-21H2,1-4H3,(H,32,36)/t26-,27-,28-,29+,31?/m0/s1
InChIKeyLGXCNZWOAHUCQG-DYDCLZJISA-N
MW577.72 g/mol
LogP4.76
Rot. Bonds19

About [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate

[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate (PubChem CID 171358412) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
PubChem CID171358412
Molecular FormulaC31H47NO9
Molecular Weight577.72 g/mol
Exact Mass577.33
IUPAC Name[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H47NO9/c1-5-6-7-8-9-10-11-12-13-17-20-32-30(36)28(37-21-25-18-15-14-16-19-25)26-27(38-22(2)33)29(39-23(3)34)31(41-26)40-24(4)35/h14-16,18-19,26-29,31H,5-13,17,20-21H2,1-4H3,(H,32,36)/t26-,27-,28-,29+,31?/m0/s1
InChIKeyLGXCNZWOAHUCQG-DYDCLZJISA-N
XLogP4.76
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 54.76
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate (CID 171358412) is [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate is CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
The InChIKey is LGXCNZWOAHUCQG-DYDCLZJISA-N. The full InChI is InChI=1S/C31H47NO9/c1-5-6-7-8-9-10-11-12-13-17-20-32-30(36)28(37-21-25-18-15-14-16-19-25)26-27(38-22(2)33)29(39-23(3)34)31(41-26)40-24(4)35/h14-16,18-19,26-29,31H,5-13,17,20-21H2,1-4H3,(H,32,36)/t26-,27-,28-,29+,31?/m0/s1.
What are the key properties of [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate has a molecular weight of 577.72 g/mol, XLogP of 4.76, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 171358412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).