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

C60H108O11 — CID 20639005

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OCC2CCC(=O)C2)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C60H108O11/c1-5-9-13-17-21-25-29-33-37-41-53(62)66-49-52-57(69-54(63)42-38-34-30-26-22-18-14-10-6-2)58(70-55(64)43-39-35-31-27-23-19-15-11-7-3)59(60(68-52)67-48-50-45-46-51(61)47-50)71-56(65)44-40-36-32-28-24-20-16-12-8-4/h50,52,57-60H,5-49H2,1-4H3/t50?,52-,57+,58+,59-,60-/m1/s1
InChIKeySFHHTSOSJXQQPZ-SCDNKABXSA-N
MW1005.51 g/mol
LogP16.06
Rot. Bonds48

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

[(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate (PubChem CID 20639005) has the molecular formula C60H108O11 and a molecular weight of 1005.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate
PubChem CID20639005
Molecular FormulaC60H108O11
Molecular Weight1005.51 g/mol
Exact Mass1004.79
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OCC2CCC(=O)C2)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C60H108O11/c1-5-9-13-17-21-25-29-33-37-41-53(62)66-49-52-57(69-54(63)42-38-34-30-26-22-18-14-10-6-2)58(70-55(64)43-39-35-31-27-23-19-15-11-7-3)59(60(68-52)67-48-50-45-46-51(61)47-50)71-56(65)44-40-36-32-28-24-20-16-12-8-4/h50,52,57-60H,5-49H2,1-4H3/t50?,52-,57+,58+,59-,60-/m1/s1
InChIKeySFHHTSOSJXQQPZ-SCDNKABXSA-N
XLogP16.06
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.51
LogP ≤ 516.06
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate (CID 20639005) is [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OCC2CCC(=O)C2)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate?
The InChIKey is SFHHTSOSJXQQPZ-SCDNKABXSA-N. The full InChI is InChI=1S/C60H108O11/c1-5-9-13-17-21-25-29-33-37-41-53(62)66-49-52-57(69-54(63)42-38-34-30-26-22-18-14-10-6-2)58(70-55(64)43-39-35-31-27-23-19-15-11-7-3)59(60(68-52)67-48-50-45-46-51(61)47-50)71-56(65)44-40-36-32-28-24-20-16-12-8-4/h50,52,57-60H,5-49H2,1-4H3/t50?,52-,57+,58+,59-,60-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate has a molecular weight of 1005.51 g/mol, XLogP of 16.06, 48 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate is sourced from PubChem (CID 20639005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).