(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C21H33IO8 — CID 129121855

IUPAC(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(I)C(=O)OC1CC(C(=O)OC(CC(C)(C)O)C(C)(C)O)C2CC1OC2=O
InChIInChI=1S/C21H33IO8/c1-7-21(6,22)18(25)29-14-9-12(11-8-13(14)28-16(11)23)17(24)30-15(20(4,5)27)10-19(2,3)26/h11-15,26-27H,7-10H2,1-6H3
InChIKeyDRDZDUFRFMVCNT-UHFFFAOYSA-N
MW540.39 g/mol
LogP2.30
Rot. Bonds8

About (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 129121855) has the molecular formula C21H33IO8 and a molecular weight of 540.39 g/mol. Its IUPAC name is (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID129121855
Molecular FormulaC21H33IO8
Molecular Weight540.39 g/mol
Exact Mass540.12
IUPAC Name(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(I)C(=O)OC1CC(C(=O)OC(CC(C)(C)O)C(C)(C)O)C2CC1OC2=O
InChIInChI=1S/C21H33IO8/c1-7-21(6,22)18(25)29-14-9-12(11-8-13(14)28-16(11)23)17(24)30-15(20(4,5)27)10-19(2,3)26/h11-15,26-27H,7-10H2,1-6H3
InChIKeyDRDZDUFRFMVCNT-UHFFFAOYSA-N
XLogP2.30
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (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) is (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is CCC(C)(I)C(=O)OC1CC(C(=O)OC(CC(C)(C)O)C(C)(C)O)C2CC1OC2=O.
What is the InChIKey of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DRDZDUFRFMVCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33IO8/c1-7-21(6,22)18(25)29-14-9-12(11-8-13(14)28-16(11)23)17(24)30-15(20(4,5)27)10-19(2,3)26/h11-15,26-27H,7-10H2,1-6H3.
What are the key properties of (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 540.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 129121855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).