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

C11H16O3 — CID 10703038

IUPAC(3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESO=C1CC[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C11H16O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h9-10H,1-7H2/t9-,10+/m1/s1
InChIKeySATZTQUCMNPRCO-ZJUUUORDSA-N
MW196.25 g/mol
LogP1.79
Rot. Bonds

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

(3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (PubChem CID 10703038) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
PubChem CID10703038
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESO=C1CC[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C11H16O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h9-10H,1-7H2/t9-,10+/m1/s1
InChIKeySATZTQUCMNPRCO-ZJUUUORDSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (CID 10703038) is (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is O=C1CC[C@H]2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The InChIKey is SATZTQUCMNPRCO-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h9-10H,1-7H2/t9-,10+/m1/s1.
What are the key properties of (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
(3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one has a molecular weight of 196.25 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 10703038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).