(4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione

C20H26O3 — CID 11565893

IUPAC(4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C20H26O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-16H,5-8,10H2,1-4H3/t14-,15-,16-,20+/m1/s1
InChIKeyJFINBCWMRIJTDN-NLDJYOPPSA-N
MW314.43 g/mol
LogP3.98
Rot. Bonds

About (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione

(4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione (PubChem CID 11565893) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione.

Molecular Properties

Compound Name(4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione
PubChem CID11565893
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C20H26O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-16H,5-8,10H2,1-4H3/t14-,15-,16-,20+/m1/s1
InChIKeyJFINBCWMRIJTDN-NLDJYOPPSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione?
The IUPAC name of (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione (CID 11565893) is (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione.
What is the SMILES notation for (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione?
The canonical SMILES for (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione is CC1=C2C=C3CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O.
What is the InChIKey of (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione?
The InChIKey is JFINBCWMRIJTDN-NLDJYOPPSA-N. The full InChI is InChI=1S/C20H26O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-16H,5-8,10H2,1-4H3/t14-,15-,16-,20+/m1/s1.
What are the key properties of (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione?
(4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione has a molecular weight of 314.43 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione is sourced from PubChem (CID 11565893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).