(3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one

C12H18O3 — CID 15748469

IUPAC(3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESC[C@H]1CC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C12H18O3/c1-8-7-9(13)11-10(8)14-12(15-11)5-3-2-4-6-12/h8,10-11H,2-7H2,1H3/t8-,10+,11-/m0/s1
InChIKeyXOPJKHKRHBHWBS-GDPRMGEGSA-N
MW210.27 g/mol
LogP2.04
Rot. Bonds

About (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one

(3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (PubChem CID 15748469) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
PubChem CID15748469
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESC[C@H]1CC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C12H18O3/c1-8-7-9(13)11-10(8)14-12(15-11)5-3-2-4-6-12/h8,10-11H,2-7H2,1H3/t8-,10+,11-/m0/s1
InChIKeyXOPJKHKRHBHWBS-GDPRMGEGSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (CID 15748469) is (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is C[C@H]1CC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The InChIKey is XOPJKHKRHBHWBS-GDPRMGEGSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-7-9(13)11-10(8)14-12(15-11)5-3-2-4-6-12/h8,10-11H,2-7H2,1H3/t8-,10+,11-/m0/s1.
What are the key properties of (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
(3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-methylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 15748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).