(3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one

C10H11IO3 — CID 134964849

IUPAC(3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one
SMILESO=C1C(I)=C[C@@H]2OC3(CCCC3)O[C@H]12
InChIInChI=1S/C10H11IO3/c11-6-5-7-9(8(6)12)14-10(13-7)3-1-2-4-10/h5,7,9H,1-4H2/t7-,9-/m0/s1
InChIKeyGPURHVZQQPMGNG-CBAPKCEASA-N
MW306.10 g/mol
LogP1.94
Rot. Bonds

About (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one

(3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one (PubChem CID 134964849) has the molecular formula C10H11IO3 and a molecular weight of 306.10 g/mol. Its IUPAC name is (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name(3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one
PubChem CID134964849
Molecular FormulaC10H11IO3
Molecular Weight306.10 g/mol
Exact Mass305.98
IUPAC Name(3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one
SMILESO=C1C(I)=C[C@@H]2OC3(CCCC3)O[C@H]12
InChIInChI=1S/C10H11IO3/c11-6-5-7-9(8(6)12)14-10(13-7)3-1-2-4-10/h5,7,9H,1-4H2/t7-,9-/m0/s1
InChIKeyGPURHVZQQPMGNG-CBAPKCEASA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one?
The IUPAC name of (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one (CID 134964849) is (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one.
What is the SMILES notation for (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one?
The canonical SMILES for (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one is O=C1C(I)=C[C@@H]2OC3(CCCC3)O[C@H]12.
What is the InChIKey of (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one?
The InChIKey is GPURHVZQQPMGNG-CBAPKCEASA-N. The full InChI is InChI=1S/C10H11IO3/c11-6-5-7-9(8(6)12)14-10(13-7)3-1-2-4-10/h5,7,9H,1-4H2/t7-,9-/m0/s1.
What are the key properties of (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one?
(3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one has a molecular weight of 306.10 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-iodospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-one is sourced from PubChem (CID 134964849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).