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

C20H26O3 — CID 10710386

IUPAC(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)CC(=O)C[C@@]4(C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C20H26O3/c1-11-14-7-12-5-6-17-19(2,3)9-13(21)10-20(17,4)15(12)8-16(14)23-18(11)22/h7,15-17H,5-6,8-10H2,1-4H3/t15-,16-,17-,20+/m1/s1
InChIKeyNHTGXLDCTQFPJN-VIPLHTEESA-N
MW314.43 g/mol
LogP3.98
Rot. Bonds

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

(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione (PubChem CID 10710386) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione.

Molecular Properties

Compound Name(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione
PubChem CID10710386
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)CC(=O)C[C@@]4(C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C20H26O3/c1-11-14-7-12-5-6-17-19(2,3)9-13(21)10-20(17,4)15(12)8-16(14)23-18(11)22/h7,15-17H,5-6,8-10H2,1-4H3/t15-,16-,17-,20+/m1/s1
InChIKeyNHTGXLDCTQFPJN-VIPLHTEESA-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 (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione with MolForge

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Related Compounds

2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-11,13-dien-15-one
CID 162966421
(4R,4aS,11aR,11bS)-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 134838383
2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089835
(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089836
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
(1R,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 90946998
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione
CID 74959289
(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione
CID 101485501
(4aR,7S,10aR,11bR)-7-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 177499874
(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
CID 14734005
(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11183918

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione?
The IUPAC name of (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione (CID 10710386) is (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione.
What is the SMILES notation for (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione?
The canonical SMILES for (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione is CC1=C2C=C3CC[C@@H]4C(C)(C)CC(=O)C[C@@]4(C)[C@@H]3C[C@H]2OC1=O.
What is the InChIKey of (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione?
The InChIKey is NHTGXLDCTQFPJN-VIPLHTEESA-N. The full InChI is InChI=1S/C20H26O3/c1-11-14-7-12-5-6-17-19(2,3)9-13(21)10-20(17,4)15(12)8-16(14)23-18(11)22/h7,15-17H,5-6,8-10H2,1-4H3/t15-,16-,17-,20+/m1/s1.
What are the key properties of (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione?
(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-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 (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione is sourced from PubChem (CID 10710386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).