(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione

C15H18O3 — CID 15479711

IUPAC(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
SMILESCC1=C2C[C@@]3(C)[C@@H](C=CC(=O)[C@@H]3C)C[C@H]2OC1=O
InChIInChI=1S/C15H18O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10-,13+,15+/m0/s1
InChIKeyXXZSXQIBOIXLKI-UOJCWERNSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds

About (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione

(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione (PubChem CID 15479711) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
PubChem CID15479711
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
SMILESCC1=C2C[C@@]3(C)[C@@H](C=CC(=O)[C@@H]3C)C[C@H]2OC1=O
InChIInChI=1S/C15H18O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10-,13+,15+/m0/s1
InChIKeyXXZSXQIBOIXLKI-UOJCWERNSA-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 (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione?
The IUPAC name of (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione (CID 15479711) is (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione.
What is the SMILES notation for (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione?
The canonical SMILES for (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione is CC1=C2C[C@@]3(C)[C@@H](C=CC(=O)[C@@H]3C)C[C@H]2OC1=O.
What is the InChIKey of (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione?
The InChIKey is XXZSXQIBOIXLKI-UOJCWERNSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10-,13+,15+/m0/s1.
What are the key properties of (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione?
(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][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 (4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione is sourced from PubChem (CID 15479711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).