(6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C20H17IO6 — CID 176641585

IUPAC(6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCc1ccc2c(I)c(O)ccc2c1)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C20H17IO6/c21-16-10-3-1-8(5-9(10)2-4-13(16)22)7-26-19(24)14-11-6-12-15(14)20(25)27-18(12)17(11)23/h1-5,11-12,14-15,17-18,22-23H,6-7H2
InChIKeyYSFXCYNAFCXCQG-UHFFFAOYSA-N
MW480.25 g/mol
LogP2.36
Rot. Bonds3

About (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 176641585) has the molecular formula C20H17IO6 and a molecular weight of 480.25 g/mol. Its IUPAC name is (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID176641585
Molecular FormulaC20H17IO6
Molecular Weight480.25 g/mol
Exact Mass480.01
IUPAC Name(6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCc1ccc2c(I)c(O)ccc2c1)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C20H17IO6/c21-16-10-3-1-8(5-9(10)2-4-13(16)22)7-26-19(24)14-11-6-12-15(14)20(25)27-18(12)17(11)23/h1-5,11-12,14-15,17-18,22-23H,6-7H2
InChIKeyYSFXCYNAFCXCQG-UHFFFAOYSA-N
XLogP2.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 164765874
(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623058
cyclohexyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59602241
(1-ethylcyclopentyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59170530
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98337775
di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165023778
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate
CID 98125217
1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
CID 164728345
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 176641585) is (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCc1ccc2c(I)c(O)ccc2c1)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is YSFXCYNAFCXCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IO6/c21-16-10-3-1-8(5-9(10)2-4-13(16)22)7-26-19(24)14-11-6-12-15(14)20(25)27-18(12)17(11)23/h1-5,11-12,14-15,17-18,22-23H,6-7H2.
What are the key properties of (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 480.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-5-iodonaphthalen-2-yl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 176641585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).