(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

C15H20O4 — CID 15947955

IUPAC(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC1=C2O[C@@H](C)C(=O)O[C@]2(CCC(C)C)C=CC1=O
InChIInChI=1S/C15H20O4/c1-9(2)5-7-15-8-6-12(16)10(3)13(15)18-11(4)14(17)19-15/h6,8-9,11H,5,7H2,1-4H3/t11-,15+/m0/s1
InChIKeyOGPNGTASVDMQMF-XHDPSFHLSA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds3

About (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 15947955) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID15947955
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC1=C2O[C@@H](C)C(=O)O[C@]2(CCC(C)C)C=CC1=O
InChIInChI=1S/C15H20O4/c1-9(2)5-7-15-8-6-12(16)10(3)13(15)18-11(4)14(17)19-15/h6,8-9,11H,5,7H2,1-4H3/t11-,15+/m0/s1
InChIKeyOGPNGTASVDMQMF-XHDPSFHLSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 15947955) is (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC1=C2O[C@@H](C)C(=O)O[C@]2(CCC(C)C)C=CC1=O.
What is the InChIKey of (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is OGPNGTASVDMQMF-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)5-7-15-8-6-12(16)10(3)13(15)18-11(4)14(17)19-15/h6,8-9,11H,5,7H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 264.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 15947955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).