(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione

C17H16O4 — CID 122383599

IUPAC(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione
SMILESCC1(C)Oc2ccccc2[C@H]2C1=CC[C@H]1C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C17H16O4/c1-17(2)11-8-7-10-14(16(19)20-15(10)18)13(11)9-5-3-4-6-12(9)21-17/h3-6,8,10,13-14H,7H2,1-2H3/t10-,13+,14-/m1/s1
InChIKeyOAROGTXCTSLNAQ-DDTOSNHZSA-N
MW284.31 g/mol
LogP2.59
Rot. Bonds

About (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione

(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione (PubChem CID 122383599) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione.

Molecular Properties

Compound Name(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione
PubChem CID122383599
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione
SMILESCC1(C)Oc2ccccc2[C@H]2C1=CC[C@H]1C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C17H16O4/c1-17(2)11-8-7-10-14(16(19)20-15(10)18)13(11)9-5-3-4-6-12(9)21-17/h3-6,8,10,13-14H,7H2,1-2H3/t10-,13+,14-/m1/s1
InChIKeyOAROGTXCTSLNAQ-DDTOSNHZSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione?
The IUPAC name of (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione (CID 122383599) is (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione.
What is the SMILES notation for (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione?
The canonical SMILES for (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione is CC1(C)Oc2ccccc2[C@H]2C1=CC[C@H]1C(=O)OC(=O)[C@@H]21.
What is the InChIKey of (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione?
The InChIKey is OAROGTXCTSLNAQ-DDTOSNHZSA-N. The full InChI is InChI=1S/C17H16O4/c1-17(2)11-8-7-10-14(16(19)20-15(10)18)13(11)9-5-3-4-6-12(9)21-17/h3-6,8,10,13-14H,7H2,1-2H3/t10-,13+,14-/m1/s1.
What are the key properties of (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione?
(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione is sourced from PubChem (CID 122383599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).