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

C15H18O4 — CID 71524337

IUPAC(5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione
SMILESCC1(C)CCC[C@]2(C)C3=C(CC(=O)[C@@H]12)C(=O)OC3=O
InChIInChI=1S/C15H18O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h11H,4-7H2,1-3H3/t11-,15+/m0/s1
InChIKeyPVFDLKUZKZFKON-XHDPSFHLSA-N
MW262.30 g/mol
LogP2.17
Rot. Bonds

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

(5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione (PubChem CID 71524337) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione.

Molecular Properties

Compound Name(5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione
PubChem CID71524337
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione
SMILESCC1(C)CCC[C@]2(C)C3=C(CC(=O)[C@@H]12)C(=O)OC3=O
InChIInChI=1S/C15H18O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h11H,4-7H2,1-3H3/t11-,15+/m0/s1
InChIKeyPVFDLKUZKZFKON-XHDPSFHLSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

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(+)-Confertifolin
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CID 21632613
Ythvcrznsxhbak-uhfffaoysa-
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(5aR,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 92148289
(6aR,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 101666156
Wilforonide
CID 190797
Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans-
CID 6451304
Wallichilide
CID 10873344
(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione
CID 44575288
Oblongolide I
CID 11601100

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione?
The IUPAC name of (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione (CID 71524337) is (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione.
What is the SMILES notation for (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione?
The canonical SMILES for (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione is CC1(C)CCC[C@]2(C)C3=C(CC(=O)[C@@H]12)C(=O)OC3=O.
What is the InChIKey of (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione?
The InChIKey is PVFDLKUZKZFKON-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h11H,4-7H2,1-3H3/t11-,15+/m0/s1.
What are the key properties of (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione?
(5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione has a molecular weight of 262.30 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione is sourced from PubChem (CID 71524337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).