(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione

C9H11IO3 — CID 15499588

IUPAC(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
SMILESC[C@@]12C(=O)CC[C@@](C)(OC1=O)[C@@H]2I
InChIInChI=1S/C9H11IO3/c1-8-4-3-5(11)9(2,6(8)10)7(12)13-8/h6H,3-4H2,1-2H3/t6-,8+,9-/m0/s1
InChIKeySQIBSSZGTMEXKI-ZQARSLAVSA-N
MW294.09 g/mol
LogP1.47
Rot. Bonds

About (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione

(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione (PubChem CID 15499588) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione.

Molecular Properties

Compound Name(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
PubChem CID15499588
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
SMILESC[C@@]12C(=O)CC[C@@](C)(OC1=O)[C@@H]2I
InChIInChI=1S/C9H11IO3/c1-8-4-3-5(11)9(2,6(8)10)7(12)13-8/h6H,3-4H2,1-2H3/t6-,8+,9-/m0/s1
InChIKeySQIBSSZGTMEXKI-ZQARSLAVSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
CID 102214036
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
CID 101184301
5-iodo-5-methyloxolan-2-one
CID 129281770
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal
CID 12958419
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
CID 101200321
4,4,5,5-tetramethyloxolan-2-one
CID 547832
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
The IUPAC name of (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione (CID 15499588) is (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione.
What is the SMILES notation for (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
The canonical SMILES for (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione is C[C@@]12C(=O)CC[C@@](C)(OC1=O)[C@@H]2I.
What is the InChIKey of (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
The InChIKey is SQIBSSZGTMEXKI-ZQARSLAVSA-N. The full InChI is InChI=1S/C9H11IO3/c1-8-4-3-5(11)9(2,6(8)10)7(12)13-8/h6H,3-4H2,1-2H3/t6-,8+,9-/m0/s1.
What are the key properties of (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione has a molecular weight of 294.09 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione is sourced from PubChem (CID 15499588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).