(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one

C10H13IO3 — CID 98131243

IUPAC(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one
SMILESO=C1O[C@H]2[C@@H](I)[C@@H]3CC[C@H]2[C@@H]1[C@H]3CO
InChIInChI=1S/C10H13IO3/c11-8-4-1-2-5-7(6(4)3-12)10(13)14-9(5)8/h4-9,12H,1-3H2/t4-,5+,6+,7-,8+,9-/m1/s1
InChIKeyREXUMYWXJZUFHW-HLUDCIRASA-N
MW308.12 g/mol
LogP0.98
Rot. Bonds1

About (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one

(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one (PubChem CID 98131243) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one.

Molecular Properties

Compound Name(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one
PubChem CID98131243
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Name(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one
SMILESO=C1O[C@H]2[C@@H](I)[C@@H]3CC[C@H]2[C@@H]1[C@H]3CO
InChIInChI=1S/C10H13IO3/c11-8-4-1-2-5-7(6(4)3-12)10(13)14-9(5)8/h4-9,12H,1-3H2/t4-,5+,6+,7-,8+,9-/m1/s1
InChIKeyREXUMYWXJZUFHW-HLUDCIRASA-N
XLogP0.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The IUPAC name of (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one (CID 98131243) is (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one.
What is the SMILES notation for (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The canonical SMILES for (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one is O=C1O[C@H]2[C@@H](I)[C@@H]3CC[C@H]2[C@@H]1[C@H]3CO.
What is the InChIKey of (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The InChIKey is REXUMYWXJZUFHW-HLUDCIRASA-N. The full InChI is InChI=1S/C10H13IO3/c11-8-4-1-2-5-7(6(4)3-12)10(13)14-9(5)8/h4-9,12H,1-3H2/t4-,5+,6+,7-,8+,9-/m1/s1.
What are the key properties of (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one?
(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one has a molecular weight of 308.12 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one is sourced from PubChem (CID 98131243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).