5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione

C16H18O3 — CID 134972626

IUPAC5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione
SMILESCC1=CC(=O)CC2(C)C(=O)C(C)=C3CCCOC3=C12
InChIInChI=1S/C16H18O3/c1-9-7-11(17)8-16(3)13(9)14-12(5-4-6-19-14)10(2)15(16)18/h7H,4-6,8H2,1-3H3
InChIKeyGGALDNUQOPPTCU-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.88
Rot. Bonds

About 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione

5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione (PubChem CID 134972626) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione.

Molecular Properties

Compound Name5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione
PubChem CID134972626
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione
SMILESCC1=CC(=O)CC2(C)C(=O)C(C)=C3CCCOC3=C12
InChIInChI=1S/C16H18O3/c1-9-7-11(17)8-16(3)13(9)14-12(5-4-6-19-14)10(2)15(16)18/h7H,4-6,8H2,1-3H3
InChIKeyGGALDNUQOPPTCU-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7a,11-Trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione
CID 134972711
8,8-Dimethyl-1,3,4,7,9,10a-hexahydropyrano[3,4-b]chromen-6-one
CID 102364138
4,5a,9-trimethyl-3,6-dihydro-2H-benzo[g][1]benzofuran-5,7-dione
CID 11746865
3-(1-Butoxyvinyl)-5,5-dimethylcyclohex-2-enone
CID 34178725
5,5a,9-Trimethyl-3,4,5a,6-tetrahydroindeno[1,2-b]pyran-7(2H)-one
CID 71446239
2,3-diethyl-1-methoxy-3a,7-dimethyl-4H-inden-5-one
CID 85701964
(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one
CID 134855051
(3aR)-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-1-propan-2-yloxy-4H-inden-5-one
CID 134973471
6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one
CID 134973734
6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione
CID 134973735
(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
CID 134345785
(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
CID 134345794

Frequently Asked Questions

What is the IUPAC name of 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione?
The IUPAC name of 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione (CID 134972626) is 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione.
What is the SMILES notation for 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione?
The canonical SMILES for 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione is CC1=CC(=O)CC2(C)C(=O)C(C)=C3CCCOC3=C12.
What is the InChIKey of 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione?
The InChIKey is GGALDNUQOPPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-7-11(17)8-16(3)13(9)14-12(5-4-6-19-14)10(2)15(16)18/h7H,4-6,8H2,1-3H3.
What are the key properties of 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione?
5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione has a molecular weight of 258.32 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6a,10-trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione is sourced from PubChem (CID 134972626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).