4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one

C18H25FO8 — CID 134935760

IUPAC4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC3=C(F)C(=O)OC3(C)C)[C@H]2O1
InChIInChI=1S/C18H25FO8/c1-16(2)13(9(19)14(20)26-16)22-11-10(8-7-21-17(3,4)24-8)23-15-12(11)25-18(5,6)27-15/h8,10-12,15H,7H2,1-6H3/t8-,10+,11-,12+,15+/m0/s1
InChIKeyAILJQBGBMPLTOH-ZGWNKZGNSA-N
MW388.39 g/mol
LogP1.92
Rot. Bonds3

About 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one

4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one (PubChem CID 134935760) has the molecular formula C18H25FO8 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one
PubChem CID134935760
Molecular FormulaC18H25FO8
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC3=C(F)C(=O)OC3(C)C)[C@H]2O1
InChIInChI=1S/C18H25FO8/c1-16(2)13(9(19)14(20)26-16)22-11-10(8-7-21-17(3,4)24-8)23-15-12(11)25-18(5,6)27-15/h8,10-12,15H,7H2,1-6H3/t8-,10+,11-,12+,15+/m0/s1
InChIKeyAILJQBGBMPLTOH-ZGWNKZGNSA-N
XLogP1.92
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one 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 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one?
The IUPAC name of 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one (CID 134935760) is 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one is CC1(C)O[C@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC3=C(F)C(=O)OC3(C)C)[C@H]2O1.
What is the InChIKey of 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one?
The InChIKey is AILJQBGBMPLTOH-ZGWNKZGNSA-N. The full InChI is InChI=1S/C18H25FO8/c1-16(2)13(9(19)14(20)26-16)22-11-10(8-7-21-17(3,4)24-8)23-15-12(11)25-18(5,6)27-15/h8,10-12,15H,7H2,1-6H3/t8-,10+,11-,12+,15+/m0/s1.
What are the key properties of 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one?
4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one has a molecular weight of 388.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-fluoro-5,5-dimethylfuran-2-one is sourced from PubChem (CID 134935760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).