(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

C15H20O3 — CID 10922891

IUPAC(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11H,4,6-8H2,1-3H3/t10-,11+,15-/m0/s1
InChIKeySVMXZQNUNOHEQW-RWSFTLGLSA-N
MW248.32 g/mol
LogP2.85
Rot. Bonds

About (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 10922891) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID10922891
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11H,4,6-8H2,1-3H3/t10-,11+,15-/m0/s1
InChIKeySVMXZQNUNOHEQW-RWSFTLGLSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (CID 10922891) is (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is CC1(C)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12.
What is the InChIKey of (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is SVMXZQNUNOHEQW-RWSFTLGLSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11H,4,6-8H2,1-3H3/t10-,11+,15-/m0/s1.
What are the key properties of (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 248.32 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 10922891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).