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

C24H27BrN2O6 — CID 11477897

IUPAC1-[(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
SMILESCC(C)(C)OCC1=C[C@@H](n2cc(Br)c(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H27BrN2O6/c1-23(2,3)31-13-15-11-17(19-18(15)32-24(4,5)33-19)26-12-16(25)21(29)27(22(26)30)20(28)14-9-7-6-8-10-14/h6-12,17-19H,13H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyOBFCMEHLAMXWRX-QRVBRYPASA-N
MW519.39 g/mol
LogP3.28
Rot. Bonds4

About 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

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 (PubChem CID 11477897) has the molecular formula C24H27BrN2O6 and a molecular weight of 519.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11477897
Molecular FormulaC24H27BrN2O6
Molecular Weight519.39 g/mol
Exact Mass518.11
IUPAC Name1-[(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
SMILESCC(C)(C)OCC1=C[C@@H](n2cc(Br)c(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H27BrN2O6/c1-23(2,3)31-13-15-11-17(19-18(15)32-24(4,5)33-19)26-12-16(25)21(29)27(22(26)30)20(28)14-9-7-6-8-10-14/h6-12,17-19H,13H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyOBFCMEHLAMXWRX-QRVBRYPASA-N
XLogP3.28
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OCC1=C[C@@H](n2cc(Br)c(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is OBFCMEHLAMXWRX-QRVBRYPASA-N. The full InChI is InChI=1S/C24H27BrN2O6/c1-23(2,3)31-13-15-11-17(19-18(15)32-24(4,5)33-19)26-12-16(25)21(29)27(22(26)30)20(28)14-9-7-6-8-10-14/h6-12,17-19H,13H2,1-5H3/t17-,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 519.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).