9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione

C20H28O4 — CID 163111536

IUPAC9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione
SMILESC=CC1(C)CC(=O)C2=C(CCC3C(C)(C)OC(=O)CCC23C)C1O
InChIInChI=1S/C20H28O4/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)24-15(22)9-10-20(14,16)5/h6,14,17,23H,1,7-11H2,2-5H3
InChIKeyNIMXJYFXUBSDPY-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.34
Rot. Bonds1

About 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione

9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione (PubChem CID 163111536) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione.

Molecular Properties

Compound Name9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione
PubChem CID163111536
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione
SMILESC=CC1(C)CC(=O)C2=C(CCC3C(C)(C)OC(=O)CCC23C)C1O
InChIInChI=1S/C20H28O4/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)24-15(22)9-10-20(14,16)5/h6,14,17,23H,1,7-11H2,2-5H3
InChIKeyNIMXJYFXUBSDPY-UHFFFAOYSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 172991263
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CID 134715244
(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162
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CID 51654525
4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one
CID 146262729
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Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione?
The IUPAC name of 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione (CID 163111536) is 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione.
What is the SMILES notation for 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione?
The canonical SMILES for 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione is C=CC1(C)CC(=O)C2=C(CCC3C(C)(C)OC(=O)CCC23C)C1O.
What is the InChIKey of 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione?
The InChIKey is NIMXJYFXUBSDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)24-15(22)9-10-20(14,16)5/h6,14,17,23H,1,7-11H2,2-5H3.
What are the key properties of 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione?
9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione has a molecular weight of 332.44 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione is sourced from PubChem (CID 163111536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).