[(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate

C28H47NO10 — CID 70917198

IUPAC[(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate
SMILESCCCCCCCC(=O)N[C@@H]1O[C@@H]([C@@H](COC(=O)CCCCCCC)OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H47NO10/c1-6-8-10-12-14-16-23(33)29-28-27(38-21(5)32)26(37-20(4)31)25(39-28)22(36-19(3)30)18-35-24(34)17-15-13-11-9-7-2/h22,25-28H,6-18H2,1-5H3,(H,29,33)/t22-,25+,26+,27+,28-/m1/s1
InChIKeyVNNMHGZNLOMQDG-HMZHQOCUSA-N
MW557.68 g/mol
LogP3.89
Rot. Bonds19

About [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate

[(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate (PubChem CID 70917198) has the molecular formula C28H47NO10 and a molecular weight of 557.68 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate
PubChem CID70917198
Molecular FormulaC28H47NO10
Molecular Weight557.68 g/mol
Exact Mass557.32
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate
SMILESCCCCCCCC(=O)N[C@@H]1O[C@@H]([C@@H](COC(=O)CCCCCCC)OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H47NO10/c1-6-8-10-12-14-16-23(33)29-28-27(38-21(5)32)26(37-20(4)31)25(39-28)22(36-19(3)30)18-35-24(34)17-15-13-11-9-7-2/h22,25-28H,6-18H2,1-5H3,(H,29,33)/t22-,25+,26+,27+,28-/m1/s1
InChIKeyVNNMHGZNLOMQDG-HMZHQOCUSA-N
XLogP3.89
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate (CID 70917198) is [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate is CCCCCCCC(=O)N[C@@H]1O[C@@H]([C@@H](COC(=O)CCCCCCC)OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate?
The InChIKey is VNNMHGZNLOMQDG-HMZHQOCUSA-N. The full InChI is InChI=1S/C28H47NO10/c1-6-8-10-12-14-16-23(33)29-28-27(38-21(5)32)26(37-20(4)31)25(39-28)22(36-19(3)30)18-35-24(34)17-15-13-11-9-7-2/h22,25-28H,6-18H2,1-5H3,(H,29,33)/t22-,25+,26+,27+,28-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate?
[(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate has a molecular weight of 557.68 g/mol, XLogP of 3.89, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-diacetyloxy-5-(octanoylamino)oxolan-2-yl]ethyl] octanoate is sourced from PubChem (CID 70917198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).