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

C12H18O3 — CID 15748490

IUPAC(3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESCC1=C[C@H](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/h7,9-11,13H,2-6H2,1H3/t9-,10+,11-/m0/s1
InChIKeyTVUMJIYNPRMRIH-AXFHLTTASA-N
MW210.27 g/mol
LogP1.75
Rot. Bonds

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

(3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol (PubChem CID 15748490) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
PubChem CID15748490
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESCC1=C[C@H](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/h7,9-11,13H,2-6H2,1H3/t9-,10+,11-/m0/s1
InChIKeyTVUMJIYNPRMRIH-AXFHLTTASA-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 (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The IUPAC name of (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol (CID 15748490) is (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol.
What is the SMILES notation for (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The canonical SMILES for (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol is CC1=C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The InChIKey is TVUMJIYNPRMRIH-AXFHLTTASA-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/h7,9-11,13H,2-6H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
(3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-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 (3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol is sourced from PubChem (CID 15748490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).