1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate

C25H40O12 — CID 58944362

IUPAC1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate
SMILESCC(OC(=O)C(C)O)OC1CC2CC1C1CC(OC(C)OC(=O)C(C)O)C(OC(C)OC(=O)C(C)O)C21
InChIInChI=1S/C25H40O12/c1-10(26)23(29)35-13(4)32-19-8-16-7-17(19)18-9-20(33-14(5)36-24(30)11(2)27)22(21(16)18)34-15(6)37-25(31)12(3)28/h10-22,26-28H,7-9H2,1-6H3
InChIKeySZPONDKEFHNTSI-UHFFFAOYSA-N
MW532.58 g/mol
LogP0.63
Rot. Bonds12

About 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate

1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate (PubChem CID 58944362) has the molecular formula C25H40O12 and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate
PubChem CID58944362
Molecular FormulaC25H40O12
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate
SMILESCC(OC(=O)C(C)O)OC1CC2CC1C1CC(OC(C)OC(=O)C(C)O)C(OC(C)OC(=O)C(C)O)C21
InChIInChI=1S/C25H40O12/c1-10(26)23(29)35-13(4)32-19-8-16-7-17(19)18-9-20(33-14(5)36-24(30)11(2)27)22(21(16)18)34-15(6)37-25(31)12(3)28/h10-22,26-28H,7-9H2,1-6H3
InChIKeySZPONDKEFHNTSI-UHFFFAOYSA-N
XLogP0.63
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate 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 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate?
The IUPAC name of 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate (CID 58944362) is 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate.
What is the SMILES notation for 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate?
The canonical SMILES for 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate is CC(OC(=O)C(C)O)OC1CC2CC1C1CC(OC(C)OC(=O)C(C)O)C(OC(C)OC(=O)C(C)O)C21.
What is the InChIKey of 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate?
The InChIKey is SZPONDKEFHNTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O12/c1-10(26)23(29)35-13(4)32-19-8-16-7-17(19)18-9-20(33-14(5)36-24(30)11(2)27)22(21(16)18)34-15(6)37-25(31)12(3)28/h10-22,26-28H,7-9H2,1-6H3.
What are the key properties of 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate?
1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate has a molecular weight of 532.58 g/mol, XLogP of 0.63, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate is sourced from PubChem (CID 58944362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).