1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one

C16H19IO3 — CID 68930588

IUPAC1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(I)cc2)CC2CC(O)[C@@H]1O2
InChIInChI=1S/C16H19IO3/c1-2-13(18)15-12(9-3-5-10(17)6-4-9)7-11-8-14(19)16(15)20-11/h3-6,11-12,14-16,19H,2,7-8H2,1H3/t11?,12-,14?,15-,16+/m1/s1
InChIKeyGUFVFGYQKIZXMG-RQETYVAKSA-N
MW386.23 g/mol
LogP2.89
Rot. Bonds3

About 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68930588) has the molecular formula C16H19IO3 and a molecular weight of 386.23 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68930588
Molecular FormulaC16H19IO3
Molecular Weight386.23 g/mol
Exact Mass386.04
IUPAC Name1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(I)cc2)CC2CC(O)[C@@H]1O2
InChIInChI=1S/C16H19IO3/c1-2-13(18)15-12(9-3-5-10(17)6-4-9)7-11-8-14(19)16(15)20-11/h3-6,11-12,14-16,19H,2,7-8H2,1H3/t11?,12-,14?,15-,16+/m1/s1
InChIKeyGUFVFGYQKIZXMG-RQETYVAKSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68930588) is 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(I)cc2)CC2CC(O)[C@@H]1O2.
What is the InChIKey of 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is GUFVFGYQKIZXMG-RQETYVAKSA-N. The full InChI is InChI=1S/C16H19IO3/c1-2-13(18)15-12(9-3-5-10(17)6-4-9)7-11-8-14(19)16(15)20-11/h3-6,11-12,14-16,19H,2,7-8H2,1H3/t11?,12-,14?,15-,16+/m1/s1.
What are the key properties of 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 386.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68930588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).