1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione

C17H19BrN2O8 — CID 163832669

IUPAC1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C17H19BrN2O8/c1-19-10(21)4-20(17(19)26)12-11(13(22)15(24)16(25)14(12)23)6-2-8-9(3-7(6)18)28-5-27-8/h2-3,11-16,22-25H,4-5H2,1H3/t11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyOEZUOQQGRGZMKN-ODICJLLRSA-N
MW459.25 g/mol
LogP-1.02
Rot. Bonds2

About 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione

1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione (PubChem CID 163832669) has the molecular formula C17H19BrN2O8 and a molecular weight of 459.25 g/mol. Its IUPAC name is 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione
PubChem CID163832669
Molecular FormulaC17H19BrN2O8
Molecular Weight459.25 g/mol
Exact Mass458.03
IUPAC Name1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C17H19BrN2O8/c1-19-10(21)4-20(17(19)26)12-11(13(22)15(24)16(25)14(12)23)6-2-8-9(3-7(6)18)28-5-27-8/h2-3,11-16,22-25H,4-5H2,1H3/t11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyOEZUOQQGRGZMKN-ODICJLLRSA-N
XLogP-1.02
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

(1R,2S,3S,4R,5R,6R)-4-amino-6-bromo-5-(6-bromo-1,3-benzodioxol-5-yl)cyclohexane-1,2,3-triol
CID 154927128
2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine
CID 5298115
bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
CID 54048583
ethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 648797
butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2055227
1-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 131702064
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one
CID 3847867
5-methyl-8-(methylamino)-7,8-dihydro-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 84627659
2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4887217
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropylimidazolidine-2,4-dione
CID 87022662
(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 154497155

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione (CID 163832669) is 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione is CN1C(=O)CN([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(cc2Br)OCO3)C1=O.
What is the InChIKey of 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is OEZUOQQGRGZMKN-ODICJLLRSA-N. The full InChI is InChI=1S/C17H19BrN2O8/c1-19-10(21)4-20(17(19)26)12-11(13(22)15(24)16(25)14(12)23)6-2-8-9(3-7(6)18)28-5-27-8/h2-3,11-16,22-25H,4-5H2,1H3/t11-,12-,13-,14+,15+,16+/m1/s1.
What are the key properties of 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione?
1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 459.25 g/mol, XLogP of -1.02, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 163832669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).