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

C31H52O10 — CID 70872812

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H52O10/c1-20(2)13-11-15-22(4)17-12-16-21(3)14-9-10-18-36-31-30(40-26(8)35)29(39-25(7)34)28(38-24(6)33)27(41-31)19-37-23(5)32/h14,20,22,27-31H,9-13,15-19H2,1-8H3/t22?,27-,28-,29+,30-,31?/m1/s1
InChIKeyNDUPCCMXGSIYKP-UGVBBXPISA-N
MW584.75 g/mol
LogP5.45
Rot. Bonds18

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate (PubChem CID 70872812) has the molecular formula C31H52O10 and a molecular weight of 584.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate
PubChem CID70872812
Molecular FormulaC31H52O10
Molecular Weight584.75 g/mol
Exact Mass584.36
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H52O10/c1-20(2)13-11-15-22(4)17-12-16-21(3)14-9-10-18-36-31-30(40-26(8)35)29(39-25(7)34)28(38-24(6)33)27(41-31)19-37-23(5)32/h14,20,22,27-31H,9-13,15-19H2,1-8H3/t22?,27-,28-,29+,30-,31?/m1/s1
InChIKeyNDUPCCMXGSIYKP-UGVBBXPISA-N
XLogP5.45
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 55.45
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-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate (CID 70872812) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-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-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCCCC=C(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-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is NDUPCCMXGSIYKP-UGVBBXPISA-N. The full InChI is InChI=1S/C31H52O10/c1-20(2)13-11-15-22(4)17-12-16-21(3)14-9-10-18-36-31-30(40-26(8)35)29(39-25(7)34)28(38-24(6)33)27(41-31)19-37-23(5)32/h14,20,22,27-31H,9-13,15-19H2,1-8H3/t22?,27-,28-,29+,30-,31?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5,9,13-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 584.75 g/mol, XLogP of 5.45, 18 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-trimethyltetradec-4-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70872812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).