[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate

C34H58O10 — CID 70872887

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCC=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/C34H58O10/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-39-34-33(43-29(9)38)32(42-28(8)37)31(41-27(7)36)30(44-34)21-40-26(6)35/h19,22-24,30-34H,10-18,20-21H2,1-9H3/t23?,24?,30-,31-,32+,33-,34?/m1/s1
InChIKeyJSNKWCIXAOMNCP-PHEBMJRMSA-N
MW626.83 g/mol
LogP6.47
Rot. Bonds20

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate (PubChem CID 70872887) has the molecular formula C34H58O10 and a molecular weight of 626.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate
PubChem CID70872887
Molecular FormulaC34H58O10
Molecular Weight626.83 g/mol
Exact Mass626.40
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCC=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/C34H58O10/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-39-34-33(43-29(9)38)32(42-28(8)37)31(41-27(7)36)30(44-34)21-40-26(6)35/h19,22-24,30-34H,10-18,20-21H2,1-9H3/t23?,24?,30-,31-,32+,33-,34?/m1/s1
InChIKeyJSNKWCIXAOMNCP-PHEBMJRMSA-N
XLogP6.47
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate (CID 70872887) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCC=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-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is JSNKWCIXAOMNCP-PHEBMJRMSA-N. The full InChI is InChI=1S/C34H58O10/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-39-34-33(43-29(9)38)32(42-28(8)37)31(41-27(7)36)30(44-34)21-40-26(6)35/h19,22-24,30-34H,10-18,20-21H2,1-9H3/t23?,24?,30-,31-,32+,33-,34?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 626.83 g/mol, XLogP of 6.47, 20 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-(3,7,11,15-tetramethylhexadec-2-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70872887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).