(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione

C18H16O3 — CID 70834930

IUPAC(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
SMILESC[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4C3C=CC=C4C
InChIInChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10-12H,8H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyZSQZWQIMIMUKRD-UNXYVOJBSA-N
MW280.30 g/mol
LogP1.90
Rot. Bonds

About (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione

(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 70834930) has the molecular formula C18H16O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID70834930
Molecular FormulaC18H16O3
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Name(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
SMILESC[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4C3C=CC=C4C
InChIInChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10-12H,8H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyZSQZWQIMIMUKRD-UNXYVOJBSA-N
XLogP1.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity728

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione (CID 70834930) is (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione is C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4C3C=CC=C4C.
What is the InChIKey of (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is ZSQZWQIMIMUKRD-UNXYVOJBSA-N. The full InChI is InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10-12H,8H2,1-2H3/t10-,11?,12?/m0/s1.
What are the key properties of (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione?
(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 280.30 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 70834930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).