(3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine

C14H22O2 — CID 135037244

IUPAC(3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine
SMILESC[C@@H]1C=CC[C@H]2OC(C)(C)O[C@H]3CCC[C@]132
InChIInChI=1S/C14H22O2/c1-10-6-4-7-11-14(10)9-5-8-12(14)16-13(2,3)15-11/h4,6,10-12H,5,7-9H2,1-3H3/t10-,11-,12+,14-/m1/s1
InChIKeyPDLXVTFSKFALPJ-NRWUCQMLSA-N
MW222.33 g/mol
LogP3.27
Rot. Bonds

About (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine

(3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine (PubChem CID 135037244) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine.

Molecular Properties

Compound Name(3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine
PubChem CID135037244
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine
SMILESC[C@@H]1C=CC[C@H]2OC(C)(C)O[C@H]3CCC[C@]132
InChIInChI=1S/C14H22O2/c1-10-6-4-7-11-14(10)9-5-8-12(14)16-13(2,3)15-11/h4,6,10-12H,5,7-9H2,1-3H3/t10-,11-,12+,14-/m1/s1
InChIKeyPDLXVTFSKFALPJ-NRWUCQMLSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine?
The IUPAC name of (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine (CID 135037244) is (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine.
What is the SMILES notation for (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine?
The canonical SMILES for (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine is C[C@@H]1C=CC[C@H]2OC(C)(C)O[C@H]3CCC[C@]132.
What is the InChIKey of (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine?
The InChIKey is PDLXVTFSKFALPJ-NRWUCQMLSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-6-4-7-11-14(10)9-5-8-12(14)16-13(2,3)15-11/h4,6,10-12H,5,7-9H2,1-3H3/t10-,11-,12+,14-/m1/s1.
What are the key properties of (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine?
(3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine has a molecular weight of 222.33 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,10R,10aS)-5,5,10-trimethyl-2,3,3a,6a,7,10-hexahydro-1H-cyclopenta[d][1,3]benzodioxine is sourced from PubChem (CID 135037244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).