(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

C15H16O2 — CID 102061564

IUPAC(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
SMILESCC1=C2c3cc(C)ccc3[C@@H](C)C[C@H]2OC1=O
InChIInChI=1S/C15H16O2/c1-8-4-5-11-9(2)7-13-14(12(11)6-8)10(3)15(16)17-13/h4-6,9,13H,7H2,1-3H3/t9-,13+/m0/s1
InChIKeyFPNLOYVOMLXZJH-TVQRCGJNSA-N
MW228.29 g/mol
LogP3.20
Rot. Bonds

About (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one (PubChem CID 102061564) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
PubChem CID102061564
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
SMILESCC1=C2c3cc(C)ccc3[C@@H](C)C[C@H]2OC1=O
InChIInChI=1S/C15H16O2/c1-8-4-5-11-9(2)7-13-14(12(11)6-8)10(3)15(16)17-13/h4-6,9,13H,7H2,1-3H3/t9-,13+/m0/s1
InChIKeyFPNLOYVOMLXZJH-TVQRCGJNSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
CID 11806869
3,5-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 23008934
(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
CID 132563219
(2R,4R)-2,4,6-trimethyl-3,4-dihydro-2H-chromene
CID 126699254
2-(2,3-dimethylphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673693
(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one
CID 167593010
6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
CID 10728269
3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
CID 160794702
3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 175527907
4,8,14-trimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 142288787
2,6-dimethyl-1,2-dihydro-3,1-benzoxazin-4-one
CID 121370933
3,6-dimethyl-3H-2-benzothiophen-1-one
CID 122484836

Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The IUPAC name of (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one (CID 102061564) is (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one is CC1=C2c3cc(C)ccc3[C@@H](C)C[C@H]2OC1=O.
What is the InChIKey of (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The InChIKey is FPNLOYVOMLXZJH-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H16O2/c1-8-4-5-11-9(2)7-13-14(12(11)6-8)10(3)15(16)17-13/h4-6,9,13H,7H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one has a molecular weight of 228.29 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 102061564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).