(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol

C13H20O3 — CID 15748491

IUPAC(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESCCC1=C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C13H20O3/c1-2-9-8-10(14)12-11(9)15-13(16-12)6-4-3-5-7-13/h8,10-12,14H,2-7H2,1H3/t10-,11+,12-/m0/s1
InChIKeyNLKVXQPPYXGGBV-TUAOUCFPSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds1

About (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol

(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol (PubChem CID 15748491) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
PubChem CID15748491
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESCCC1=C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C13H20O3/c1-2-9-8-10(14)12-11(9)15-13(16-12)6-4-3-5-7-13/h8,10-12,14H,2-7H2,1H3/t10-,11+,12-/m0/s1
InChIKeyNLKVXQPPYXGGBV-TUAOUCFPSA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The IUPAC name of (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol (CID 15748491) is (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol.
What is the SMILES notation for (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The canonical SMILES for (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol is CCC1=C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The InChIKey is NLKVXQPPYXGGBV-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-9-8-10(14)12-11(9)15-13(16-12)6-4-3-5-7-13/h8,10-12,14H,2-7H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol has a molecular weight of 224.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol is sourced from PubChem (CID 15748491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).