7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione

C16H22O4 — CID 4206221

IUPAC7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione
SMILESCOC1=CC(C)C2CC3OC(=O)CCC3CC2(C)C1=O
InChIInChI=1S/C16H22O4/c1-9-6-13(19-3)15(18)16(2)8-10-4-5-14(17)20-12(10)7-11(9)16/h6,9-12H,4-5,7-8H2,1-3H3
InChIKeyPANLNJBDLMNCCW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.47
Rot. Bonds1

About 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione

7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione (PubChem CID 4206221) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione.

Molecular Properties

Compound Name7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione
PubChem CID4206221
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione
SMILESCOC1=CC(C)C2CC3OC(=O)CCC3CC2(C)C1=O
InChIInChI=1S/C16H22O4/c1-9-6-13(19-3)15(18)16(2)8-10-4-5-14(17)20-12(10)7-11(9)16/h6,9-12H,4-5,7-8H2,1-3H3
InChIKeyPANLNJBDLMNCCW-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione?
The IUPAC name of 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione (CID 4206221) is 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione.
What is the SMILES notation for 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione?
The canonical SMILES for 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione is COC1=CC(C)C2CC3OC(=O)CCC3CC2(C)C1=O.
What is the InChIKey of 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione?
The InChIKey is PANLNJBDLMNCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-6-13(19-3)15(18)16(2)8-10-4-5-14(17)20-12(10)7-11(9)16/h6,9-12H,4-5,7-8H2,1-3H3.
What are the key properties of 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione?
7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione has a molecular weight of 278.35 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione is sourced from PubChem (CID 4206221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).