(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol

C12H18O3 — CID 156756368

IUPAC(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILESC[C@@]1(O)C=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H18O3/c1-11(13)8-5-9-10(11)15-12(14-9)6-3-2-4-7-12/h5,8-10,13H,2-4,6-7H2,1H3/t9-,10-,11+/m0/s1
InChIKeyCGJCOSUAPVYJSY-GARJFASQSA-N
MW210.27 g/mol
LogP1.75
Rot. Bonds

About (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol

(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol (PubChem CID 156756368) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
PubChem CID156756368
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILESC[C@@]1(O)C=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H18O3/c1-11(13)8-5-9-10(11)15-12(14-9)6-3-2-4-7-12/h5,8-10,13H,2-4,6-7H2,1H3/t9-,10-,11+/m0/s1
InChIKeyCGJCOSUAPVYJSY-GARJFASQSA-N
XLogP1.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.75
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 (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The IUPAC name of (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol (CID 156756368) is (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol.
What is the SMILES notation for (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The canonical SMILES for (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol is C[C@@]1(O)C=C[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The InChIKey is CGJCOSUAPVYJSY-GARJFASQSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(13)8-5-9-10(11)15-12(14-9)6-3-2-4-7-12/h5,8-10,13H,2-4,6-7H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol has a molecular weight of 210.27 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 156756368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).