(3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide

C14H19O2- — CID 135025297

IUPAC(3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide
SMILESCC1c2cc[cH-]c2[C@H](C)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H19O2/c1-8-10-6-5-7-11(10)9(2)13-12(8)15-14(3,4)16-13/h5-9,12-13H,1-4H3/q-1/t8-,9?,12+,13+/m0/s1
InChIKeyLPAVZZLYZABTDB-NPJNEXAHSA-N
MW219.30 g/mol
LogP3.15
Rot. Bonds

About (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide

(3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide (PubChem CID 135025297) has the molecular formula C14H19O2- and a molecular weight of 219.30 g/mol. Its IUPAC name is (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide.

Molecular Properties

Compound Name(3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide
PubChem CID135025297
Molecular FormulaC14H19O2-
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name(3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide
SMILESCC1c2cc[cH-]c2[C@H](C)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H19O2/c1-8-10-6-5-7-11(10)9(2)13-12(8)15-14(3,4)16-13/h5-9,12-13H,1-4H3/q-1/t8-,9?,12+,13+/m0/s1
InChIKeyLPAVZZLYZABTDB-NPJNEXAHSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide?
The IUPAC name of (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide (CID 135025297) is (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide.
What is the SMILES notation for (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide?
The canonical SMILES for (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide is CC1c2cc[cH-]c2[C@H](C)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide?
The InChIKey is LPAVZZLYZABTDB-NPJNEXAHSA-N. The full InChI is InChI=1S/C14H19O2/c1-8-10-6-5-7-11(10)9(2)13-12(8)15-14(3,4)16-13/h5-9,12-13H,1-4H3/q-1/t8-,9?,12+,13+/m0/s1.
What are the key properties of (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide?
(3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide has a molecular weight of 219.30 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR)-2,2,4,8-tetramethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxol-5-ide is sourced from PubChem (CID 135025297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).