(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione

C20H28O4 — CID 15409588

IUPAC(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione
SMILESCC1(C)CCC[C@]2(C)C3=CC(=O)[C@@]4(O)COC(=O)[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-17(2)7-5-8-18(3)12(17)6-9-19(4)13(18)10-14(21)20(23)11-24-16(22)15(19)20/h10,12,15,23H,5-9,11H2,1-4H3/t12-,15-,18-,19+,20-/m0/s1
InChIKeyNWOGMJDXYMXDEI-RBZAMRJTSA-N
MW332.44 g/mol
LogP3.03
Rot. Bonds

About (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione

(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione (PubChem CID 15409588) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione.

Molecular Properties

Compound Name(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione
PubChem CID15409588
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione
SMILESCC1(C)CCC[C@]2(C)C3=CC(=O)[C@@]4(O)COC(=O)[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-17(2)7-5-8-18(3)12(17)6-9-19(4)13(18)10-14(21)20(23)11-24-16(22)15(19)20/h10,12,15,23H,5-9,11H2,1-4H3/t12-,15-,18-,19+,20-/m0/s1
InChIKeyNWOGMJDXYMXDEI-RBZAMRJTSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione?
The IUPAC name of (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione (CID 15409588) is (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione.
What is the SMILES notation for (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione?
The canonical SMILES for (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione is CC1(C)CCC[C@]2(C)C3=CC(=O)[C@@]4(O)COC(=O)[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione?
The InChIKey is NWOGMJDXYMXDEI-RBZAMRJTSA-N. The full InChI is InChI=1S/C20H28O4/c1-17(2)7-5-8-18(3)12(17)6-9-19(4)13(18)10-14(21)20(23)11-24-16(22)15(19)20/h10,12,15,23H,5-9,11H2,1-4H3/t12-,15-,18-,19+,20-/m0/s1.
What are the key properties of (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione?
(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione has a molecular weight of 332.44 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione is sourced from PubChem (CID 15409588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).