(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione

C16H20O4 — CID 162976926

IUPAC(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione
SMILESCO[C@]12C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3C1=C(C)C(=O)O2
InChIInChI=1S/C16H20O4/c1-8-5-12-11(6-13(8)17)9(2)7-16(19-4)14(12)10(3)15(18)20-16/h5,9,11-12H,6-7H2,1-4H3/t9-,11-,12+,16-/m0/s1
InChIKeyBYYMEOQTMBNNEA-AEPCNGEQSA-N
MW276.33 g/mol
LogP2.39
Rot. Bonds1

About (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione

(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione (PubChem CID 162976926) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione
PubChem CID162976926
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione
SMILESCO[C@]12C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3C1=C(C)C(=O)O2
InChIInChI=1S/C16H20O4/c1-8-5-12-11(6-13(8)17)9(2)7-16(19-4)14(12)10(3)15(18)20-16/h5,9,11-12H,6-7H2,1-4H3/t9-,11-,12+,16-/m0/s1
InChIKeyBYYMEOQTMBNNEA-AEPCNGEQSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione?
The IUPAC name of (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione (CID 162976926) is (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione?
The canonical SMILES for (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione is CO[C@]12C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3C1=C(C)C(=O)O2.
What is the InChIKey of (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione?
The InChIKey is BYYMEOQTMBNNEA-AEPCNGEQSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-5-12-11(6-13(8)17)9(2)7-16(19-4)14(12)10(3)15(18)20-16/h5,9,11-12H,6-7H2,1-4H3/t9-,11-,12+,16-/m0/s1.
What are the key properties of (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione?
(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione has a molecular weight of 276.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione is sourced from PubChem (CID 162976926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).