(3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione

C20H28O3 — CID 71578893

IUPAC(3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCC4=CC(=O)O[C@@H]4[C@@]3(C)C(=O)C[C@@H]12
InChIInChI=1S/C20H28O3/c1-18(2)8-5-9-19(3)13-7-6-12-10-16(22)23-17(12)20(13,4)15(21)11-14(18)19/h10,13-14,17H,5-9,11H2,1-4H3/t13-,14+,17+,19-,20-/m1/s1
InChIKeyXLVNIBKSCAQVMP-ZHFSRMOBSA-N
MW316.44 g/mol
LogP4.06
Rot. Bonds

About (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione

(3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione (PubChem CID 71578893) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione.

Molecular Properties

Compound Name(3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione
PubChem CID71578893
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCC4=CC(=O)O[C@@H]4[C@@]3(C)C(=O)C[C@@H]12
InChIInChI=1S/C20H28O3/c1-18(2)8-5-9-19(3)13-7-6-12-10-16(22)23-17(12)20(13,4)15(21)11-14(18)19/h10,13-14,17H,5-9,11H2,1-4H3/t13-,14+,17+,19-,20-/m1/s1
InChIKeyXLVNIBKSCAQVMP-ZHFSRMOBSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione?
The IUPAC name of (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione (CID 71578893) is (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione.
What is the SMILES notation for (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione?
The canonical SMILES for (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione is CC1(C)CCC[C@]2(C)[C@H]3CCC4=CC(=O)O[C@@H]4[C@@]3(C)C(=O)C[C@@H]12.
What is the InChIKey of (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione?
The InChIKey is XLVNIBKSCAQVMP-ZHFSRMOBSA-N. The full InChI is InChI=1S/C20H28O3/c1-18(2)8-5-9-19(3)13-7-6-12-10-16(22)23-17(12)20(13,4)15(21)11-14(18)19/h10,13-14,17H,5-9,11H2,1-4H3/t13-,14+,17+,19-,20-/m1/s1.
What are the key properties of (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione?
(3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione has a molecular weight of 316.44 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione is sourced from PubChem (CID 71578893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).