10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one

C10H13IO4 — CID 23563742

IUPAC10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C3CC(C(I)C(=O)O3)C2O1
InChIInChI=1S/C10H13IO4/c1-10(2)14-7-4-3-5(8(7)15-10)13-9(12)6(4)11/h4-8H,3H2,1-2H3
InChIKeyYFEOXOFZITXYNY-UHFFFAOYSA-N
MW324.11 g/mol
LogP1.26
Rot. Bonds

About 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one

10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 23563742) has the molecular formula C10H13IO4 and a molecular weight of 324.11 g/mol. Its IUPAC name is 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID23563742
Molecular FormulaC10H13IO4
Molecular Weight324.11 g/mol
Exact Mass323.99
IUPAC Name10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C3CC(C(I)C(=O)O3)C2O1
InChIInChI=1S/C10H13IO4/c1-10(2)14-7-4-3-5(8(7)15-10)13-9(12)6(4)11/h4-8H,3H2,1-2H3
InChIKeyYFEOXOFZITXYNY-UHFFFAOYSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
(1R,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 134856055
(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 638737
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
(1R,2R,6S,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11138066
4,4-Dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 15585938
4,4-Dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563741
(1S,6S)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 58077677
(1S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 58077788
(10R)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 59039325
(10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 59039401

Frequently Asked Questions

What is the IUPAC name of 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one (CID 23563742) is 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one is CC1(C)OC2C3CC(C(I)C(=O)O3)C2O1.
What is the InChIKey of 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is YFEOXOFZITXYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO4/c1-10(2)14-7-4-3-5(8(7)15-10)13-9(12)6(4)11/h4-8H,3H2,1-2H3.
What are the key properties of 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 324.11 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 23563742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).