(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one

C10H13IO2 — CID 134992843

IUPAC(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one
SMILESCC1C[C@@H]2OC(=O)C3CC(I)C1C32
InChIInChI=1S/C10H13IO2/c1-4-2-7-9-5(10(12)13-7)3-6(11)8(4)9/h4-9H,2-3H2,1H3/t4?,5?,6?,7-,8?,9?/m0/s1
InChIKeySSMGYBJXDCPONE-UNDGYWMYSA-N
MW292.12 g/mol
LogP2.01
Rot. Bonds

About (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one

(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one (PubChem CID 134992843) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one.

Molecular Properties

Compound Name(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one
PubChem CID134992843
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one
SMILESCC1C[C@@H]2OC(=O)C3CC(I)C1C32
InChIInChI=1S/C10H13IO2/c1-4-2-7-9-5(10(12)13-7)3-6(11)8(4)9/h4-9H,2-3H2,1H3/t4?,5?,6?,7-,8?,9?/m0/s1
InChIKeySSMGYBJXDCPONE-UNDGYWMYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one?
The IUPAC name of (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one (CID 134992843) is (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one.
What is the SMILES notation for (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one?
The canonical SMILES for (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one is CC1C[C@@H]2OC(=O)C3CC(I)C1C32.
What is the InChIKey of (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one?
The InChIKey is SSMGYBJXDCPONE-UNDGYWMYSA-N. The full InChI is InChI=1S/C10H13IO2/c1-4-2-7-9-5(10(12)13-7)3-6(11)8(4)9/h4-9H,2-3H2,1H3/t4?,5?,6?,7-,8?,9?/m0/s1.
What are the key properties of (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one?
(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one has a molecular weight of 292.12 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one is sourced from PubChem (CID 134992843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).