(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C16H17NO4 — CID 11899881

IUPAC(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(O)c(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C16H17NO4/c1-7-2-3-11(18)10(4-7)17-15(19)13-8-5-9-12(6-8)21-16(20)14(9)13/h2-4,8-9,12-14,18H,5-6H2,1H3,(H,17,19)/t8-,9+,12-,13-,14+/m1/s1
InChIKeyQIYSCSCHGPVDOZ-OEHCEXGNSA-N
MW287.31 g/mol
LogP1.84
Rot. Bonds2

About (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 11899881) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID11899881
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(O)c(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C16H17NO4/c1-7-2-3-11(18)10(4-7)17-15(19)13-8-5-9-12(6-8)21-16(20)14(9)13/h2-4,8-9,12-14,18H,5-6H2,1H3,(H,17,19)/t8-,9+,12-,13-,14+/m1/s1
InChIKeyQIYSCSCHGPVDOZ-OEHCEXGNSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2237262
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
(1R,3R,6R,7S,9R)-N-(2,6-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22524899
(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98330100

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 11899881) is (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(O)c(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)c1.
What is the InChIKey of (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QIYSCSCHGPVDOZ-OEHCEXGNSA-N. The full InChI is InChI=1S/C16H17NO4/c1-7-2-3-11(18)10(4-7)17-15(19)13-8-5-9-12(6-8)21-16(20)14(9)13/h2-4,8-9,12-14,18H,5-6H2,1H3,(H,17,19)/t8-,9+,12-,13-,14+/m1/s1.
What are the key properties of (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 287.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 11899881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).