3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione

C39H33FN2O6 — CID 91030452

IUPAC3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C2O1
InChIInChI=1S/C39H33FN2O6/c1-38(2)47-34-30(25-46-39(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29)32(40)33(35(34)48-38)41-24-23-31(43)42(37(41)45)36(44)26-15-7-3-8-16-26/h3-24,33-35H,25H2,1-2H3
InChIKeyBWAOZCKHJJFUAH-UHFFFAOYSA-N
MW644.70 g/mol
LogP6.01
Rot. Bonds8

About 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione

3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione (PubChem CID 91030452) has the molecular formula C39H33FN2O6 and a molecular weight of 644.70 g/mol. Its IUPAC name is 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
PubChem CID91030452
Molecular FormulaC39H33FN2O6
Molecular Weight644.70 g/mol
Exact Mass644.23
IUPAC Name3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C2O1
InChIInChI=1S/C39H33FN2O6/c1-38(2)47-34-30(25-46-39(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29)32(40)33(35(34)48-38)41-24-23-31(43)42(37(41)45)36(44)26-15-7-3-8-16-26/h3-24,33-35H,25H2,1-2H3
InChIKeyBWAOZCKHJJFUAH-UHFFFAOYSA-N
XLogP6.01
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 164941062
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate
CID 155681006
2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine
CID 146157483
1-[(3aR,6R,6aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoyl-5-bromopyrimidine-2,4-dione
CID 11477897
(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10884464
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10837656
[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
CID 25267898
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 135078176

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione (CID 91030452) is 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione is CC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C2O1.
What is the InChIKey of 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione?
The InChIKey is BWAOZCKHJJFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN2O6/c1-38(2)47-34-30(25-46-39(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29)32(40)33(35(34)48-38)41-24-23-31(43)42(37(41)45)36(44)26-15-7-3-8-16-26/h3-24,33-35H,25H2,1-2H3.
What are the key properties of 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione?
3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione has a molecular weight of 644.70 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91030452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).