[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate

C39H62O14 — CID 127025272

IUPAC[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCCC=C
InChIInChI=1S/C39H62O14/c1-7-9-11-13-15-17-19-21-23-34(44)47-25-32(52-35(45)24-22-20-18-16-14-12-10-8-2)26-48-39-38(51-31(6)43)37(50-30(5)42)36(49-29(4)41)33(53-39)27-46-28(3)40/h7-8,32-33,36-39H,1-2,9-27H2,3-6H3/t32-,33-,36-,37+,38-,39-/m1/s1
InChIKeyMXMGGHLYRHJKQM-XURSFRIMSA-N
MW754.91 g/mol
LogP6.15
Rot. Bonds29

About [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate (PubChem CID 127025272) has the molecular formula C39H62O14 and a molecular weight of 754.91 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate
PubChem CID127025272
Molecular FormulaC39H62O14
Molecular Weight754.91 g/mol
Exact Mass754.41
IUPAC Name[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCCC=C
InChIInChI=1S/C39H62O14/c1-7-9-11-13-15-17-19-21-23-34(44)47-25-32(52-35(45)24-22-20-18-16-14-12-10-8-2)26-48-39-38(51-31(6)43)37(50-30(5)42)36(49-29(4)41)33(53-39)27-46-28(3)40/h7-8,32-33,36-39H,1-2,9-27H2,3-6H3/t32-,33-,36-,37+,38-,39-/m1/s1
InChIKeyMXMGGHLYRHJKQM-XURSFRIMSA-N
XLogP6.15
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate (CID 127025272) is [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate is C=CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCCC=C.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate?
The InChIKey is MXMGGHLYRHJKQM-XURSFRIMSA-N. The full InChI is InChI=1S/C39H62O14/c1-7-9-11-13-15-17-19-21-23-34(44)47-25-32(52-35(45)24-22-20-18-16-14-12-10-8-2)26-48-39-38(51-31(6)43)37(50-30(5)42)36(49-29(4)41)33(53-39)27-46-28(3)40/h7-8,32-33,36-39H,1-2,9-27H2,3-6H3/t32-,33-,36-,37+,38-,39-/m1/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate?
[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate has a molecular weight of 754.91 g/mol, XLogP of 6.15, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate is sourced from PubChem (CID 127025272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).