[(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate

C56H102O10S — CID 15428157

IUPAC[(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SC(C)=O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H102O10S/c1-6-10-14-18-22-26-30-34-38-42-49(58)62-46-48-53(64-50(59)43-39-35-31-27-23-19-15-11-7-2)54(65-51(60)44-40-36-32-28-24-20-16-12-8-3)55(56(63-48)67-47(5)57)66-52(61)45-41-37-33-29-25-21-17-13-9-4/h48,53-56H,6-46H2,1-5H3/t48-,53+,54+,55-,56+/m1/s1
InChIKeyPUYYFISVCQXNTC-ZMUXGFBSSA-N
MW967.49 g/mol
LogP15.95
Rot. Bonds46

About [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate

[(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate (PubChem CID 15428157) has the molecular formula C56H102O10S and a molecular weight of 967.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate
PubChem CID15428157
Molecular FormulaC56H102O10S
Molecular Weight967.49 g/mol
Exact Mass966.72
IUPAC Name[(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SC(C)=O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H102O10S/c1-6-10-14-18-22-26-30-34-38-42-49(58)62-46-48-53(64-50(59)43-39-35-31-27-23-19-15-11-7-2)54(65-51(60)44-40-36-32-28-24-20-16-12-8-3)55(56(63-48)67-47(5)57)66-52(61)45-41-37-33-29-25-21-17-13-9-4/h48,53-56H,6-46H2,1-5H3/t48-,53+,54+,55-,56+/m1/s1
InChIKeyPUYYFISVCQXNTC-ZMUXGFBSSA-N
XLogP15.95
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.49
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate (CID 15428157) is [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SC(C)=O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate?
The InChIKey is PUYYFISVCQXNTC-ZMUXGFBSSA-N. The full InChI is InChI=1S/C56H102O10S/c1-6-10-14-18-22-26-30-34-38-42-49(58)62-46-48-53(64-50(59)43-39-35-31-27-23-19-15-11-7-2)54(65-51(60)44-40-36-32-28-24-20-16-12-8-3)55(56(63-48)67-47(5)57)66-52(61)45-41-37-33-29-25-21-17-13-9-4/h48,53-56H,6-46H2,1-5H3/t48-,53+,54+,55-,56+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate?
[(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate has a molecular weight of 967.49 g/mol, XLogP of 15.95, 46 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-acetylsulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate is sourced from PubChem (CID 15428157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).