(3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H18O3 — CID 7061081

IUPAC(3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13+,15-/m0/s1
InChIKeyXJHDMGJURBVLLE-XJFVKYJOSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds

About (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 7061081) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID7061081
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13+,15-/m0/s1
InChIKeyXJHDMGJURBVLLE-XJFVKYJOSA-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

Analyze (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 7061081) is (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is XJHDMGJURBVLLE-XJFVKYJOSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13+,15-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-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,5aS,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 7061081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).