4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one

C16H22O3 — CID 535096

IUPAC4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one
SMILESC=C(C)C1CCC2(C)CC3OC(=O)OC3C(C)=C2C1
InChIInChI=1S/C16H22O3/c1-9(2)11-5-6-16(4)8-13-14(19-15(17)18-13)10(3)12(16)7-11/h11,13-14H,1,5-8H2,2-4H3
InChIKeyUQFORZAEYWOXKY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.99
Rot. Bonds1

About 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one

4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one (PubChem CID 535096) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one.

Molecular Properties

Compound Name4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one
PubChem CID535096
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one
SMILESC=C(C)C1CCC2(C)CC3OC(=O)OC3C(C)=C2C1
InChIInChI=1S/C16H22O3/c1-9(2)11-5-6-16(4)8-13-14(19-15(17)18-13)10(3)12(16)7-11/h11,13-14H,1,5-8H2,2-4H3
InChIKeyUQFORZAEYWOXKY-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
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 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one?
The IUPAC name of 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one (CID 535096) is 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one.
What is the SMILES notation for 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one?
The canonical SMILES for 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one is C=C(C)C1CCC2(C)CC3OC(=O)OC3C(C)=C2C1.
What is the InChIKey of 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one?
The InChIKey is UQFORZAEYWOXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-9(2)11-5-6-16(4)8-13-14(19-15(17)18-13)10(3)12(16)7-11/h11,13-14H,1,5-8H2,2-4H3.
What are the key properties of 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one?
4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1,3]benzodioxol-2-one is sourced from PubChem (CID 535096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).