3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one

C19H24O3 — CID 163103139

IUPAC3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1C(C(=O)C(C)C)C1(C)C(=CCCC1C)C2=O
InChIInChI=1S/C19H24O3/c1-10(2)16(20)15-14-11(3)9-22-18(14)17(21)13-8-6-7-12(4)19(13,15)5/h8-10,12,15H,6-7H2,1-5H3
InChIKeyPYPZEDQQBAVKFJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.46
Rot. Bonds2

About 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one

3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one (PubChem CID 163103139) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
PubChem CID163103139
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1C(C(=O)C(C)C)C1(C)C(=CCCC1C)C2=O
InChIInChI=1S/C19H24O3/c1-10(2)16(20)15-14-11(3)9-22-18(14)17(21)13-8-6-7-12(4)19(13,15)5/h8-10,12,15H,6-7H2,1-5H3
InChIKeyPYPZEDQQBAVKFJ-UHFFFAOYSA-N
XLogP4.46
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one with MolForge

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Related Compounds

[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
CID 14287053
[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14190085
[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 162926986
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(4S,4aS,5S,8R,8aR)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 23631790
[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 163000807
(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 15627966
1-(1,2,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 70536981
(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 101289748
(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
CID 97044526
(4S,4aR,5R,6S,8aR)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 163087334
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349

Frequently Asked Questions

What is the IUPAC name of 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one?
The IUPAC name of 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one (CID 163103139) is 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one.
What is the SMILES notation for 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one?
The canonical SMILES for 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one is Cc1coc2c1C(C(=O)C(C)C)C1(C)C(=CCCC1C)C2=O.
What is the InChIKey of 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one?
The InChIKey is PYPZEDQQBAVKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-10(2)16(20)15-14-11(3)9-22-18(14)17(21)13-8-6-7-12(4)19(13,15)5/h8-10,12,15H,6-7H2,1-5H3.
What are the key properties of 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one?
3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one has a molecular weight of 300.40 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one is sourced from PubChem (CID 163103139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).