(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione

C15H18O3 — CID 162892749

IUPAC(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C(=O)CC1
InChIInChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h6-7,9-10,13H,4-5H2,1-3H3/t9-,10-,13-,15-/m0/s1
InChIKeyYLALMLJTDMQZFT-MJVIGCOGSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds

About (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione

(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione (PubChem CID 162892749) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
PubChem CID162892749
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C(=O)CC1
InChIInChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h6-7,9-10,13H,4-5H2,1-3H3/t9-,10-,13-,15-/m0/s1
InChIKeyYLALMLJTDMQZFT-MJVIGCOGSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione with MolForge

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Related Compounds

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CID 221071
(+)-Alantolactone
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CID 6427076
Bohlmann K2631
CID 327378
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Tomentosin
CID 155173
Cnidilide
CID 160710
(2S,5S,6S,9S)-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
CID 16682405
Drimenin
CID 442202
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Cinnamolide
CID 12303261

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione?
The IUPAC name of (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione (CID 162892749) is (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C(=O)CC1.
What is the InChIKey of (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione?
The InChIKey is YLALMLJTDMQZFT-MJVIGCOGSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h6-7,9-10,13H,4-5H2,1-3H3/t9-,10-,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione?
(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 162892749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).