(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C28H25FO4 — CID 126481505

IUPAC(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(=O)[C@@H]2O1
InChIInChI=1S/C28H25FO4/c1-27(2)32-25-22(23(29)24(30)26(25)33-27)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,25-26H,18H2,1-2H3/t25-,26+/m1/s1
InChIKeyXKQFBYUKBAOLLP-FTJBHMTQSA-N
MW444.50 g/mol
LogP5.32
Rot. Bonds6

About (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 126481505) has the molecular formula C28H25FO4 and a molecular weight of 444.50 g/mol. Its IUPAC name is (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID126481505
Molecular FormulaC28H25FO4
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC Name(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(=O)[C@@H]2O1
InChIInChI=1S/C28H25FO4/c1-27(2)32-25-22(23(29)24(30)26(25)33-27)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,25-26H,18H2,1-2H3/t25-,26+/m1/s1
InChIKeyXKQFBYUKBAOLLP-FTJBHMTQSA-N
XLogP5.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 126481505) is (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is XKQFBYUKBAOLLP-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H25FO4/c1-27(2)32-25-22(23(29)24(30)26(25)33-27)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,25-26H,18H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 444.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 126481505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).