8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione

C15H18O4 — CID 163054616

IUPAC8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione
SMILESCC1=C2CC3(C)C(C)CCC(=O)C3(O)C=C2OC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-12(16)15(18)7-11-10(6-14(8,15)3)9(2)13(17)19-11/h7-8,18H,4-6H2,1-3H3
InChIKeyBTGDTDIKPMVPFE-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.88
Rot. Bonds

About 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione

8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione (PubChem CID 163054616) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione
PubChem CID163054616
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione
SMILESCC1=C2CC3(C)C(C)CCC(=O)C3(O)C=C2OC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-12(16)15(18)7-11-10(6-14(8,15)3)9(2)13(17)19-11/h7-8,18H,4-6H2,1-3H3
InChIKeyBTGDTDIKPMVPFE-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione with MolForge

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Related Compounds

[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate
CID 163019484
[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 101456858
(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
CID 163019483
(4aR,5R,8aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162974073
(1R,9R,10S,11R,13R,14S)-10,14-dihydroxy-1,6,10-trimethyl-4,12-dioxatetracyclo[7.5.0.03,7.011,13]tetradeca-2,6-dien-5-one
CID 163028767
(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 164611698
2,3-dimethyl-2-methylsulfanylcyclopentan-1-one
CID 12861275
3-methyl-4,5-dihydrofuro[2,3-c]pyran-2-one
CID 91619356
6-hydroxy-3,4a,5,9-tetramethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 70240472
(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
CID 21188193
(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 144967836
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
CID 70240411

Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione?
The IUPAC name of 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione (CID 163054616) is 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione is CC1=C2CC3(C)C(C)CCC(=O)C3(O)C=C2OC1=O.
What is the InChIKey of 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione?
The InChIKey is BTGDTDIKPMVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-5-12(16)15(18)7-11-10(6-14(8,15)3)9(2)13(17)19-11/h7-8,18H,4-6H2,1-3H3.
What are the key properties of 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione?
8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione has a molecular weight of 262.30 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 163054616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).