(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one

C11H14O3 — CID 11521235

IUPAC(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESO=C1C=C[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C11H14O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h4-5,9-10H,1-3,6-7H2/t9-,10+/m0/s1
InChIKeyLQYQJRFUFQAQRI-VHSXEESVSA-N
MW194.23 g/mol
LogP1.57
Rot. Bonds

About (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one

(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (PubChem CID 11521235) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
PubChem CID11521235
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESO=C1C=C[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C11H14O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h4-5,9-10H,1-3,6-7H2/t9-,10+/m0/s1
InChIKeyLQYQJRFUFQAQRI-VHSXEESVSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (CID 11521235) is (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is O=C1C=C[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The InChIKey is LQYQJRFUFQAQRI-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h4-5,9-10H,1-3,6-7H2/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one has a molecular weight of 194.23 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 11521235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).