(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate

C17H26O4 — CID 154223068

IUPAC(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate
SMILESCC(=O)OC1(C)C(C)=CC2CCCCC23OC(C)OC13C
InChIInChI=1S/C17H26O4/c1-11-10-14-8-6-7-9-17(14)16(5,20-13(3)21-17)15(11,4)19-12(2)18/h10,13-14H,6-9H2,1-5H3
InChIKeyKCPONLWJGBLUFG-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.35
Rot. Bonds1

About (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate

(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate (PubChem CID 154223068) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate.

Molecular Properties

Compound Name(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate
PubChem CID154223068
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate
SMILESCC(=O)OC1(C)C(C)=CC2CCCCC23OC(C)OC13C
InChIInChI=1S/C17H26O4/c1-11-10-14-8-6-7-9-17(14)16(5,20-13(3)21-17)15(11,4)19-12(2)18/h10,13-14H,6-9H2,1-5H3
InChIKeyKCPONLWJGBLUFG-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
The IUPAC name of (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate (CID 154223068) is (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate.
What is the SMILES notation for (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
The canonical SMILES for (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate is CC(=O)OC1(C)C(C)=CC2CCCCC23OC(C)OC13C.
What is the InChIKey of (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
The InChIKey is KCPONLWJGBLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-10-14-8-6-7-9-17(14)16(5,20-13(3)21-17)15(11,4)19-12(2)18/h10,13-14H,6-9H2,1-5H3.
What are the key properties of (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate has a molecular weight of 294.39 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate is sourced from PubChem (CID 154223068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).