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

C10H13IO4 — CID 59039401

IUPAC(10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C3CC(C2O1)[C@H](I)C(=O)O3
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/t4?,5?,6-,7?,8?/m0/s1
InChIKeyYFEOXOFZITXYNY-LTHVNZCTSA-N
MW324.11 g/mol
LogP1.26
Rot. Bonds

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

(10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 59039401) has the molecular formula C10H13IO4 and a molecular weight of 324.11 g/mol. Its IUPAC name is (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID59039401
Molecular FormulaC10H13IO4
Molecular Weight324.11 g/mol
Exact Mass323.99
IUPAC Name(10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C3CC(C2O1)[C@H](I)C(=O)O3
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/t4?,5?,6-,7?,8?/m0/s1
InChIKeyYFEOXOFZITXYNY-LTHVNZCTSA-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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Frequently Asked Questions

What is the IUPAC name of (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one (CID 59039401) is (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one is CC1(C)OC2C3CC(C2O1)[C@H](I)C(=O)O3.
What is the InChIKey of (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is YFEOXOFZITXYNY-LTHVNZCTSA-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/t4?,5?,6-,7?,8?/m0/s1.
What are the key properties of (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
(10S)-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 (10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 59039401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).