[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate

C19H29FO7 — CID 101252393

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate
SMILESCC(C)C/C=C(/F)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H29FO7/c1-10(2)7-8-11(20)16(21)23-14-13(12-9-22-18(3,4)25-12)24-17-15(14)26-19(5,6)27-17/h8,10,12-15,17H,7,9H2,1-6H3/b11-8+/t12-,13-,14+,15-,17-/m1/s1
InChIKeyUUYLNUYKOQKYAJ-ZPLJMJJWSA-N
MW388.43 g/mol
LogP2.83
Rot. Bonds5

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

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate (PubChem CID 101252393) has the molecular formula C19H29FO7 and a molecular weight of 388.43 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate
PubChem CID101252393
Molecular FormulaC19H29FO7
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate
SMILESCC(C)C/C=C(/F)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H29FO7/c1-10(2)7-8-11(20)16(21)23-14-13(12-9-22-18(3,4)25-12)24-17-15(14)26-19(5,6)27-17/h8,10,12-15,17H,7,9H2,1-6H3/b11-8+/t12-,13-,14+,15-,17-/m1/s1
InChIKeyUUYLNUYKOQKYAJ-ZPLJMJJWSA-N
XLogP2.83
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate (CID 101252393) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate is CC(C)C/C=C(/F)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate?
The InChIKey is UUYLNUYKOQKYAJ-ZPLJMJJWSA-N. The full InChI is InChI=1S/C19H29FO7/c1-10(2)7-8-11(20)16(21)23-14-13(12-9-22-18(3,4)25-12)24-17-15(14)26-19(5,6)27-17/h8,10,12-15,17H,7,9H2,1-6H3/b11-8+/t12-,13-,14+,15-,17-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate has a molecular weight of 388.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate is sourced from PubChem (CID 101252393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).