(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

C20H23IO9 — CID 130411602

IUPAC(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
SMILESCCC(I)C(=O)Oc1c2c3oc1c(C(=O)OC(CC(C)(C)O)C(C)(C)O)c3C(=O)O2
InChIInChI=1S/C20H23IO9/c1-6-8(21)16(22)29-14-12-10(11-13(28-12)15(14)30-18(11)24)17(23)27-9(20(4,5)26)7-19(2,3)25/h8-9,25-26H,6-7H2,1-5H3
InChIKeyXWUCKRUMKURVNF-UHFFFAOYSA-N
MW534.30 g/mol
LogP2.98
Rot. Bonds8

About (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (PubChem CID 130411602) has the molecular formula C20H23IO9 and a molecular weight of 534.30 g/mol. Its IUPAC name is (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
PubChem CID130411602
Molecular FormulaC20H23IO9
Molecular Weight534.30 g/mol
Exact Mass534.04
IUPAC Name(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
SMILESCCC(I)C(=O)Oc1c2c3oc1c(C(=O)OC(CC(C)(C)O)C(C)(C)O)c3C(=O)O2
InChIInChI=1S/C20H23IO9/c1-6-8(21)16(22)29-14-12-10(11-13(28-12)15(14)30-18(11)24)17(23)27-9(20(4,5)26)7-19(2,3)25/h8-9,25-26H,6-7H2,1-5H3
InChIKeyXWUCKRUMKURVNF-UHFFFAOYSA-N
XLogP2.98
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
CID 129013187
[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 121423061
1,3-benzodioxol-4-yl 2-iodobutanoate
CID 137452845
2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one
CID 167133763
(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 129121855
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate
CID 134224510
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methylbutanamide
CID 79377752
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2-iodo-2-methylbutanoate
CID 134565417
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate
CID 170884770
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The IUPAC name of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (CID 130411602) is (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.
What is the SMILES notation for (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The canonical SMILES for (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is CCC(I)C(=O)Oc1c2c3oc1c(C(=O)OC(CC(C)(C)O)C(C)(C)O)c3C(=O)O2.
What is the InChIKey of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The InChIKey is XWUCKRUMKURVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IO9/c1-6-8(21)16(22)29-14-12-10(11-13(28-12)15(14)30-18(11)24)17(23)27-9(20(4,5)26)7-19(2,3)25/h8-9,25-26H,6-7H2,1-5H3.
What are the key properties of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate has a molecular weight of 534.30 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is sourced from PubChem (CID 130411602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).