(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C9H11IO3 — CID 10851298

IUPAC(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OC[C@H]2[C@@H]1[C@]1(CI)CC[C@H]2O1
InChIInChI=1S/C9H11IO3/c10-4-9-2-1-6(13-9)5-3-12-8(11)7(5)9/h5-7H,1-4H2/t5-,6-,7+,9-/m1/s1
InChIKeyMOXIZEAQOWMJIE-JAGXHNFQSA-N
MW294.09 g/mol
LogP1.14
Rot. Bonds1

About (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 10851298) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID10851298
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OC[C@H]2[C@@H]1[C@]1(CI)CC[C@H]2O1
InChIInChI=1S/C9H11IO3/c10-4-9-2-1-6(13-9)5-3-12-8(11)7(5)9/h5-7H,1-4H2/t5-,6-,7+,9-/m1/s1
InChIKeyMOXIZEAQOWMJIE-JAGXHNFQSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 10851298) is (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is O=C1OC[C@H]2[C@@H]1[C@]1(CI)CC[C@H]2O1.
What is the InChIKey of (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is MOXIZEAQOWMJIE-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H11IO3/c10-4-9-2-1-6(13-9)5-3-12-8(11)7(5)9/h5-7H,1-4H2/t5-,6-,7+,9-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 294.09 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 10851298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).