[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate

C25H36O9 — CID 162773774

IUPAC[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate
SMILESC=CC[C@@H]1C=CC(=O)[C@@H]([C@@H](OC(C)=O)[C@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OCCCC)C2=O)O1
InChIInChI=1S/C25H36O9/c1-6-8-12-29-22-19(13-17-14-30-25(4,5)34-17)33-23(20(22)28)24(31-15(3)26)21-18(27)11-10-16(32-21)9-7-2/h7,10-11,16-17,19,21-24H,2,6,8-9,12-14H2,1,3-5H3/t16-,17?,19-,21+,22+,23+,24-/m1/s1
InChIKeyDWOUQUDNCYSOFQ-YQSVGHNASA-N
MW480.55 g/mol
LogP2.45
Rot. Bonds11

About [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate

[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate (PubChem CID 162773774) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate
PubChem CID162773774
Molecular FormulaC25H36O9
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate
SMILESC=CC[C@@H]1C=CC(=O)[C@@H]([C@@H](OC(C)=O)[C@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OCCCC)C2=O)O1
InChIInChI=1S/C25H36O9/c1-6-8-12-29-22-19(13-17-14-30-25(4,5)34-17)33-23(20(22)28)24(31-15(3)26)21-18(27)11-10-16(32-21)9-7-2/h7,10-11,16-17,19,21-24H,2,6,8-9,12-14H2,1,3-5H3/t16-,17?,19-,21+,22+,23+,24-/m1/s1
InChIKeyDWOUQUDNCYSOFQ-YQSVGHNASA-N
XLogP2.45
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate 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 [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate?
The IUPAC name of [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate (CID 162773774) is [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate.
What is the SMILES notation for [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate?
The canonical SMILES for [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate is C=CC[C@@H]1C=CC(=O)[C@@H]([C@@H](OC(C)=O)[C@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OCCCC)C2=O)O1.
What is the InChIKey of [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate?
The InChIKey is DWOUQUDNCYSOFQ-YQSVGHNASA-N. The full InChI is InChI=1S/C25H36O9/c1-6-8-12-29-22-19(13-17-14-30-25(4,5)34-17)33-23(20(22)28)24(31-15(3)26)21-18(27)11-10-16(32-21)9-7-2/h7,10-11,16-17,19,21-24H,2,6,8-9,12-14H2,1,3-5H3/t16-,17?,19-,21+,22+,23+,24-/m1/s1.
What are the key properties of [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate?
[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate has a molecular weight of 480.55 g/mol, XLogP of 2.45, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate is sourced from PubChem (CID 162773774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).