3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid

C24H36O8 — CID 44566423

IUPAC3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid
SMILESCCCC(=O)O[C@]1(C)CCC2[C@@H]3C(OC(CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C
InChIInChI=1S/C24H36O8/c1-6-7-18(28)31-23(4)10-8-15-14(3)22(29)32-24(5,11-9-17(26)27)21-19(15)20(23)16(30-21)12-13(2)25/h14-16,19-21H,6-12H2,1-5H3,(H,26,27)/t14-,15?,16?,19+,20+,21?,23-,24+/m1/s1
InChIKeyBEFLHDZUKXCHNN-UUCBCGJZSA-N
MW452.54 g/mol
LogP3.29
Rot. Bonds8

About 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid

3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid (PubChem CID 44566423) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid
PubChem CID44566423
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid
SMILESCCCC(=O)O[C@]1(C)CCC2[C@@H]3C(OC(CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C
InChIInChI=1S/C24H36O8/c1-6-7-18(28)31-23(4)10-8-15-14(3)22(29)32-24(5,11-9-17(26)27)21-19(15)20(23)16(30-21)12-13(2)25/h14-16,19-21H,6-12H2,1-5H3,(H,26,27)/t14-,15?,16?,19+,20+,21?,23-,24+/m1/s1
InChIKeyBEFLHDZUKXCHNN-UUCBCGJZSA-N
XLogP3.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid 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 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid?
The IUPAC name of 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid (CID 44566423) is 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid.
What is the SMILES notation for 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid?
The canonical SMILES for 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid is CCCC(=O)O[C@]1(C)CCC2[C@@H]3C(OC(CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C.
What is the InChIKey of 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid?
The InChIKey is BEFLHDZUKXCHNN-UUCBCGJZSA-N. The full InChI is InChI=1S/C24H36O8/c1-6-7-18(28)31-23(4)10-8-15-14(3)22(29)32-24(5,11-9-17(26)27)21-19(15)20(23)16(30-21)12-13(2)25/h14-16,19-21H,6-12H2,1-5H3,(H,26,27)/t14-,15?,16?,19+,20+,21?,23-,24+/m1/s1.
What are the key properties of 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid?
3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid has a molecular weight of 452.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid is sourced from PubChem (CID 44566423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).