9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione

C23H30O3 — CID 162414266

IUPAC9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione
SMILESCCOC1=CC(=O)C2=C(CC3(C)C(C)CCC4(C)C(C)=CCC2C43)C1=O
InChIInChI=1S/C23H30O3/c1-6-26-18-11-17(24)19-15-8-7-13(2)22(4)10-9-14(3)23(5,21(15)22)12-16(19)20(18)25/h7,11,14-15,21H,6,8-10,12H2,1-5H3
InChIKeyCJXIOVJNKJUSCX-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.78
Rot. Bonds2

About 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione

9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione (PubChem CID 162414266) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione.

Molecular Properties

Compound Name9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione
PubChem CID162414266
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione
SMILESCCOC1=CC(=O)C2=C(CC3(C)C(C)CCC4(C)C(C)=CCC2C43)C1=O
InChIInChI=1S/C23H30O3/c1-6-26-18-11-17(24)19-15-8-7-13(2)22(4)10-9-14(3)23(5,21(15)22)12-16(19)20(18)25/h7,11,14-15,21H,6,8-10,12H2,1-5H3
InChIKeyCJXIOVJNKJUSCX-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bolinaquinone
CID 10066979
Ilimaquinone
CID 72291
Avarone A
CID 452329
21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate
CID 10926647
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
3-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11187469
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378165
3-[[(1R,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 71726091
5-epi-Ilimaquinone
CID 21727418
Dysideanone B
CID 76321231
Isospongiaquinone
CID 11810478

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione?
The IUPAC name of 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione (CID 162414266) is 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione.
What is the SMILES notation for 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione?
The canonical SMILES for 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione is CCOC1=CC(=O)C2=C(CC3(C)C(C)CCC4(C)C(C)=CCC2C43)C1=O.
What is the InChIKey of 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione?
The InChIKey is CJXIOVJNKJUSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-6-26-18-11-17(24)19-15-8-7-13(2)22(4)10-9-14(3)23(5,21(15)22)12-16(19)20(18)25/h7,11,14-15,21H,6,8-10,12H2,1-5H3.
What are the key properties of 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione?
9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione has a molecular weight of 354.49 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-3,3a,6,6a-tetramethyl-4,5,6,7,11b,11c-hexahydro-1H-benzo[a]phenalene-8,11-dione is sourced from PubChem (CID 162414266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).