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

C15H20O3 — CID 12599245

IUPAC(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-10,12-13H,4,6H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1
InChIKeyQKFUYQHESIDKSK-KHYORFNHSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

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

(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 12599245) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID12599245
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-10,12-13H,4,6H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1
InChIKeyQKFUYQHESIDKSK-KHYORFNHSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-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,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 12599245) is (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is QKFUYQHESIDKSK-KHYORFNHSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-10,12-13H,4,6H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 12599245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).