3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione

C20H28O3 — CID 75250968

IUPAC3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione
SMILESC=CC1(C)CCC2C(C)(O1)C(=O)CC1C(C)(C)C(=O)C=CC12C
InChIInChI=1S/C20H28O3/c1-7-18(4)10-8-13-19(5)11-9-15(21)17(2,3)14(19)12-16(22)20(13,6)23-18/h7,9,11,13-14H,1,8,10,12H2,2-6H3
InChIKeyDUQFXNSONKEZQH-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.88
Rot. Bonds1

About 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione

3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione (PubChem CID 75250968) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione.

Molecular Properties

Compound Name3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione
PubChem CID75250968
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione
SMILESC=CC1(C)CCC2C(C)(O1)C(=O)CC1C(C)(C)C(=O)C=CC12C
InChIInChI=1S/C20H28O3/c1-7-18(4)10-8-13-19(5)11-9-15(21)17(2,3)14(19)12-16(22)20(13,6)23-18/h7,9,11,13-14H,1,8,10,12H2,2-6H3
InChIKeyDUQFXNSONKEZQH-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione with MolForge

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Related Compounds

(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
(5R,8R,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 10916190
(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 71421379
13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 73311341
(1R,2S,8S,12R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 16757928
(1R,2R,4S,7S,8S,12S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 6708525
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102066402

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione?
The IUPAC name of 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione (CID 75250968) is 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione.
What is the SMILES notation for 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione?
The canonical SMILES for 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione is C=CC1(C)CCC2C(C)(O1)C(=O)CC1C(C)(C)C(=O)C=CC12C.
What is the InChIKey of 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione?
The InChIKey is DUQFXNSONKEZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-18(4)10-8-13-19(5)11-9-15(21)17(2,3)14(19)12-16(22)20(13,6)23-18/h7,9,11,13-14H,1,8,10,12H2,2-6H3.
What are the key properties of 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione?
3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione has a molecular weight of 316.44 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione is sourced from PubChem (CID 75250968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).