(1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H17NO4 — CID 100961584

IUPAC(1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]2C1=O
InChIInChI=1S/C16H17NO4/c1-7-4-2-3-5-10(7)17-15(20)11-8-6-9(12(11)16(17)21)14(19)13(8)18/h2-5,8-9,11-14,18-19H,6H2,1H3/t8-,9+,11-,12+,13-,14+
InChIKeyZPQDPMQXAFJEOO-DVAYIVIVSA-N
MW287.31 g/mol
LogP0.47
Rot. Bonds1

About (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 100961584) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID100961584
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]2C1=O
InChIInChI=1S/C16H17NO4/c1-7-4-2-3-5-10(7)17-15(20)11-8-6-9(12(11)16(17)21)14(19)13(8)18/h2-5,8-9,11-14,18-19H,6H2,1H3/t8-,9+,11-,12+,13-,14+
InChIKeyZPQDPMQXAFJEOO-DVAYIVIVSA-N
XLogP0.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 100961584) is (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZPQDPMQXAFJEOO-DVAYIVIVSA-N. The full InChI is InChI=1S/C16H17NO4/c1-7-4-2-3-5-10(7)17-15(20)11-8-6-9(12(11)16(17)21)14(19)13(8)18/h2-5,8-9,11-14,18-19H,6H2,1H3/t8-,9+,11-,12+,13-,14+.
What are the key properties of (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 287.31 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,9R)-8,9-dihydroxy-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 100961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).