[(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate

C46H82O11 — CID 10350440

IUPAC[(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@](COC(=O)CCCCCCC)(OC(=O)CCCCCCC)[C@@H](OC(=O)CCCCCCC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C46H82O11/c1-6-11-16-21-26-31-39(47)52-36-38-44(54-41(49)33-28-23-18-13-8-3)45(55-42(50)34-29-24-19-14-9-4)46(56-38,57-43(51)35-30-25-20-15-10-5)37-53-40(48)32-27-22-17-12-7-2/h38,44-45H,6-37H2,1-5H3/t38-,44-,45+,46-/m1/s1
InChIKeyZJXDZPQXRSDJQC-XSHXWTNOSA-N
MW811.15 g/mol
LogP11.34
Rot. Bonds37

About [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate

[(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate (PubChem CID 10350440) has the molecular formula C46H82O11 and a molecular weight of 811.15 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate
PubChem CID10350440
Molecular FormulaC46H82O11
Molecular Weight811.15 g/mol
Exact Mass810.59
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@](COC(=O)CCCCCCC)(OC(=O)CCCCCCC)[C@@H](OC(=O)CCCCCCC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C46H82O11/c1-6-11-16-21-26-31-39(47)52-36-38-44(54-41(49)33-28-23-18-13-8-3)45(55-42(50)34-29-24-19-14-9-4)46(56-38,57-43(51)35-30-25-20-15-10-5)37-53-40(48)32-27-22-17-12-7-2/h38,44-45H,6-37H2,1-5H3/t38-,44-,45+,46-/m1/s1
InChIKeyZJXDZPQXRSDJQC-XSHXWTNOSA-N
XLogP11.34
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate (CID 10350440) is [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@](COC(=O)CCCCCCC)(OC(=O)CCCCCCC)[C@@H](OC(=O)CCCCCCC)[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate?
The InChIKey is ZJXDZPQXRSDJQC-XSHXWTNOSA-N. The full InChI is InChI=1S/C46H82O11/c1-6-11-16-21-26-31-39(47)52-36-38-44(54-41(49)33-28-23-18-13-8-3)45(55-42(50)34-29-24-19-14-9-4)46(56-38,57-43(51)35-30-25-20-15-10-5)37-53-40(48)32-27-22-17-12-7-2/h38,44-45H,6-37H2,1-5H3/t38-,44-,45+,46-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate?
[(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate has a molecular weight of 811.15 g/mol, XLogP of 11.34, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tri(octanoyloxy)-5-(octanoyloxymethyl)oxolan-2-yl]methyl octanoate is sourced from PubChem (CID 10350440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).