(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione

C20H26O4 — CID 127041906

IUPAC(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
SMILESCC1=C2[C@@H]([C@@H](C3=C(C2=O)CC[C@H]4[C@]3(CCCC4(C)C)C)O)OC1=O
InChIInChI=1S/C20H26O4/c1-10-13-15(21)11-6-7-12-19(2,3)8-5-9-20(12,4)14(11)16(22)17(13)24-18(10)23/h12,16-17,22H,5-9H2,1-4H3/t12-,16-,17+,20-/m1/s1
InChIKeyQRIJKODYPMIMSS-IZZHEETASA-N
MW330.40 g/mol
LogP3.20
Rot. Bonds

About (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione

(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione (PubChem CID 127041906) has the molecular formula C20H26O4 and a molecular weight of 330.40 g/mol. Its IUPAC name is (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione.

Molecular Properties

Compound Name(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
PubChem CID127041906
Molecular FormulaC20H26O4
Molecular Weight330.40 g/mol
Exact Mass330.18
IUPAC Name(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
SMILESCC1=C2[C@@H]([C@@H](C3=C(C2=O)CC[C@H]4[C@]3(CCCC4(C)C)C)O)OC1=O
InChIInChI=1S/C20H26O4/c1-10-13-15(21)11-6-7-12-19(2,3)8-5-9-20(12,4)14(11)16(22)17(13)24-18(10)23/h12,16-17,22H,5-9H2,1-4H3/t12-,16-,17+,20-/m1/s1
InChIKeyQRIJKODYPMIMSS-IZZHEETASA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity711

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione with MolForge

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4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
The IUPAC name of (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione (CID 127041906) is (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione.
What is the SMILES notation for (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
The canonical SMILES for (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione is CC1=C2[C@@H]([C@@H](C3=C(C2=O)CC[C@H]4[C@]3(CCCC4(C)C)C)O)OC1=O.
What is the InChIKey of (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
The InChIKey is QRIJKODYPMIMSS-IZZHEETASA-N. The full InChI is InChI=1S/C20H26O4/c1-10-13-15(21)11-6-7-12-19(2,3)8-5-9-20(12,4)14(11)16(22)17(13)24-18(10)23/h12,16-17,22H,5-9H2,1-4H3/t12-,16-,17+,20-/m1/s1.
What are the key properties of (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione has a molecular weight of 330.40 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione is sourced from PubChem (CID 127041906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).