[(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate

C25H48O10 — CID 11466329

IUPAC[(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H](O)C[C@@H](O)[C@@H](CC[C@H](C[C@H](CCOC(=O)C(C)(C)C)OCOC)OCOC)OCOC
InChIInChI=1S/C25H48O10/c1-8-9-19(26)14-22(27)23(35-18-31-7)11-10-20(33-16-29-5)15-21(34-17-30-6)12-13-32-24(28)25(2,3)4/h8,19-23,26-27H,1,9-18H2,2-7H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyKTKVMJCIMLEDHD-XNBWIAOKSA-N
MW508.65 g/mol
LogP2.79
Rot. Bonds22

About [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate

[(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate (PubChem CID 11466329) has the molecular formula C25H48O10 and a molecular weight of 508.65 g/mol. Its IUPAC name is [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate
PubChem CID11466329
Molecular FormulaC25H48O10
Molecular Weight508.65 g/mol
Exact Mass508.32
IUPAC Name[(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H](O)C[C@@H](O)[C@@H](CC[C@H](C[C@H](CCOC(=O)C(C)(C)C)OCOC)OCOC)OCOC
InChIInChI=1S/C25H48O10/c1-8-9-19(26)14-22(27)23(35-18-31-7)11-10-20(33-16-29-5)15-21(34-17-30-6)12-13-32-24(28)25(2,3)4/h8,19-23,26-27H,1,9-18H2,2-7H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyKTKVMJCIMLEDHD-XNBWIAOKSA-N
XLogP2.79
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate (CID 11466329) is [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate is C=CC[C@@H](O)C[C@@H](O)[C@@H](CC[C@H](C[C@H](CCOC(=O)C(C)(C)C)OCOC)OCOC)OCOC.
What is the InChIKey of [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate?
The InChIKey is KTKVMJCIMLEDHD-XNBWIAOKSA-N. The full InChI is InChI=1S/C25H48O10/c1-8-9-19(26)14-22(27)23(35-18-31-7)11-10-20(33-16-29-5)15-21(34-17-30-6)12-13-32-24(28)25(2,3)4/h8,19-23,26-27H,1,9-18H2,2-7H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate?
[(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate has a molecular weight of 508.65 g/mol, XLogP of 2.79, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,11R)-9,11-dihydroxy-3,5,8-tris(methoxymethoxy)tetradec-13-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11466329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).