[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate

C22H34O9 — CID 102513155

IUPAC[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O9/c1-5-6-7-8-9-10-11-12-13-19(26)31-22-21(30-17(4)25)20(29-16(3)24)18(14-27-22)28-15(2)23/h5,18,20-22H,1,6-14H2,2-4H3/t18-,20+,21-,22+/m1/s1
InChIKeyREGZRNDIAHTBKW-ZDFPQIBNSA-N
MW442.51 g/mol
LogP2.99
Rot. Bonds13

About [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate

[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate (PubChem CID 102513155) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate
PubChem CID102513155
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O9/c1-5-6-7-8-9-10-11-12-13-19(26)31-22-21(30-17(4)25)20(29-16(3)24)18(14-27-22)28-15(2)23/h5,18,20-22H,1,6-14H2,2-4H3/t18-,20+,21-,22+/m1/s1
InChIKeyREGZRNDIAHTBKW-ZDFPQIBNSA-N
XLogP2.99
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate?
The IUPAC name of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate (CID 102513155) is [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate?
The canonical SMILES for [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate is C=CCCCCCCCCC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate?
The InChIKey is REGZRNDIAHTBKW-ZDFPQIBNSA-N. The full InChI is InChI=1S/C22H34O9/c1-5-6-7-8-9-10-11-12-13-19(26)31-22-21(30-17(4)25)20(29-16(3)24)18(14-27-22)28-15(2)23/h5,18,20-22H,1,6-14H2,2-4H3/t18-,20+,21-,22+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate?
[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate has a molecular weight of 442.51 g/mol, XLogP of 2.99, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] undec-10-enoate is sourced from PubChem (CID 102513155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).