[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate

C36H62O10 — CID 70872980

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H62O10/c1-24(2)15-12-17-26(4)19-14-21-27(5)20-13-18-25(3)16-10-11-22-41-36-35(45-31(9)40)34(44-30(8)39)33(43-29(7)38)32(46-36)23-42-28(6)37/h16,24,26-27,32-36H,10-15,17-23H2,1-9H3/t26?,27?,32-,33-,34+,35-,36?/m1/s1
InChIKeyVJDKKPFSCODFCE-OKMREDJMSA-N
MW654.88 g/mol
LogP7.25
Rot. Bonds22

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate (PubChem CID 70872980) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate
PubChem CID70872980
Molecular FormulaC36H62O10
Molecular Weight654.88 g/mol
Exact Mass654.43
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H62O10/c1-24(2)15-12-17-26(4)19-14-21-27(5)20-13-18-25(3)16-10-11-22-41-36-35(45-31(9)40)34(44-30(8)39)33(43-29(7)38)32(46-36)23-42-28(6)37/h16,24,26-27,32-36H,10-15,17-23H2,1-9H3/t26?,27?,32-,33-,34+,35-,36?/m1/s1
InChIKeyVJDKKPFSCODFCE-OKMREDJMSA-N
XLogP7.25
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 57.25
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate (CID 70872980) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCCCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is VJDKKPFSCODFCE-OKMREDJMSA-N. The full InChI is InChI=1S/C36H62O10/c1-24(2)15-12-17-26(4)19-14-21-27(5)20-13-18-25(3)16-10-11-22-41-36-35(45-31(9)40)34(44-30(8)39)33(43-29(7)38)32(46-36)23-42-28(6)37/h16,24,26-27,32-36H,10-15,17-23H2,1-9H3/t26?,27?,32-,33-,34+,35-,36?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 654.88 g/mol, XLogP of 7.25, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13,17-tetramethyloctadec-4-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70872980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).