[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate

C17H23IO5 — CID 139357132

IUPAC[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)Oc1cc2oc1c(C(C)(C)O)c2C(C)(C)O
InChIInChI=1S/C17H23IO5/c1-7-17(6,18)14(19)23-10-8-9-11(15(2,3)20)12(13(10)22-9)16(4,5)21/h8,20-21H,7H2,1-6H3
InChIKeyOOSDIVNOFVYCBU-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.83
Rot. Bonds5

About [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate

[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate (PubChem CID 139357132) has the molecular formula C17H23IO5 and a molecular weight of 434.27 g/mol. Its IUPAC name is [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate
PubChem CID139357132
Molecular FormulaC17H23IO5
Molecular Weight434.27 g/mol
Exact Mass434.06
IUPAC Name[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)Oc1cc2oc1c(C(C)(C)O)c2C(C)(C)O
InChIInChI=1S/C17H23IO5/c1-7-17(6,18)14(19)23-10-8-9-11(15(2,3)20)12(13(10)22-9)16(4,5)21/h8,20-21H,7H2,1-6H3
InChIKeyOOSDIVNOFVYCBU-UHFFFAOYSA-N
XLogP3.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate?
The IUPAC name of [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate (CID 139357132) is [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)Oc1cc2oc1c(C(C)(C)O)c2C(C)(C)O.
What is the InChIKey of [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate?
The InChIKey is OOSDIVNOFVYCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IO5/c1-7-17(6,18)14(19)23-10-8-9-11(15(2,3)20)12(13(10)22-9)16(4,5)21/h8,20-21H,7H2,1-6H3.
What are the key properties of [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate?
[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate has a molecular weight of 434.27 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 139357132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).