[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate

C41H70O14 — CID 127025857

IUPAC[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=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)CCCCCCCCCCC
InChIInChI=1S/C41H70O14/c1-7-9-11-13-15-17-19-21-23-25-36(46)49-27-34(54-37(47)26-24-22-20-18-16-14-12-10-8-2)28-50-41-40(53-33(6)45)39(52-32(5)44)38(51-31(4)43)35(55-41)29-48-30(3)42/h34-35,38-41H,7-29H2,1-6H3/t34-,35-,38-,39+,40-,41-/m1/s1
InChIKeyVGFSUPIWJGWGLH-BGHQSRRESA-N
MW787.00 g/mol
LogP7.38
Rot. Bonds31

About [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate

[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate (PubChem CID 127025857) has the molecular formula C41H70O14 and a molecular weight of 787.00 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate
PubChem CID127025857
Molecular FormulaC41H70O14
Molecular Weight787.00 g/mol
Exact Mass786.48
IUPAC Name[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=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)CCCCCCCCCCC
InChIInChI=1S/C41H70O14/c1-7-9-11-13-15-17-19-21-23-25-36(46)49-27-34(54-37(47)26-24-22-20-18-16-14-12-10-8-2)28-50-41-40(53-33(6)45)39(52-32(5)44)38(51-31(4)43)35(55-41)29-48-30(3)42/h34-35,38-41H,7-29H2,1-6H3/t34-,35-,38-,39+,40-,41-/m1/s1
InChIKeyVGFSUPIWJGWGLH-BGHQSRRESA-N
XLogP7.38
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 57.38
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate (CID 127025857) is [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate is CCCCCCCCCCCC(=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)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
The InChIKey is VGFSUPIWJGWGLH-BGHQSRRESA-N. The full InChI is InChI=1S/C41H70O14/c1-7-9-11-13-15-17-19-21-23-25-36(46)49-27-34(54-37(47)26-24-22-20-18-16-14-12-10-8-2)28-50-41-40(53-33(6)45)39(52-32(5)44)38(51-31(4)43)35(55-41)29-48-30(3)42/h34-35,38-41H,7-29H2,1-6H3/t34-,35-,38-,39+,40-,41-/m1/s1.
What are the key properties of [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate has a molecular weight of 787.00 g/mol, XLogP of 7.38, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate is sourced from PubChem (CID 127025857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).