(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one

C26H31FO4Si — CID 53382247

IUPAC(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C(F)C(=O)[C@]2(C)O1
InChIInChI=1S/C26H31FO4Si/c1-24(2,3)32(18-13-9-7-10-14-18,19-15-11-8-12-16-19)29-17-20-21(27)22(28)26(6)23(20)30-25(4,5)31-26/h7-16,23H,17H2,1-6H3/t23-,26+/m1/s1
InChIKeyRPLYJOXQCVZIJX-BVAGGSTKSA-N
MW454.61 g/mol
LogP4.28
Rot. Bonds5

About (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one (PubChem CID 53382247) has the molecular formula C26H31FO4Si and a molecular weight of 454.61 g/mol. Its IUPAC name is (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
PubChem CID53382247
Molecular FormulaC26H31FO4Si
Molecular Weight454.61 g/mol
Exact Mass454.20
IUPAC Name(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C(F)C(=O)[C@]2(C)O1
InChIInChI=1S/C26H31FO4Si/c1-24(2,3)32(18-13-9-7-10-14-18,19-15-11-8-12-16-19)29-17-20-21(27)22(28)26(6)23(20)30-25(4,5)31-26/h7-16,23H,17H2,1-6H3/t23-,26+/m1/s1
InChIKeyRPLYJOXQCVZIJX-BVAGGSTKSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one (CID 53382247) is (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C(F)C(=O)[C@]2(C)O1.
What is the InChIKey of (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
The InChIKey is RPLYJOXQCVZIJX-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H31FO4Si/c1-24(2,3)32(18-13-9-7-10-14-18,19-15-11-8-12-16-19)29-17-20-21(27)22(28)26(6)23(20)30-25(4,5)31-26/h7-16,23H,17H2,1-6H3/t23-,26+/m1/s1.
What are the key properties of (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one has a molecular weight of 454.61 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,2,3a-trimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 53382247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).