(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

C22H30O2 — CID 166130483

IUPAC(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)C[C@H](c2ccccc2)C[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@@H]12
InChIInChI=1S/C22H30O2/c1-20(2)13-16(15-8-6-5-7-9-15)14-21(3)17(20)10-11-22(4)18(21)12-19(23)24-22/h5-9,16-18H,10-14H2,1-4H3/t16-,17?,18+,21-,22+/m0/s1
InChIKeyXVLYODPRUAYUIW-YIZHUFRJSA-N
MW326.48 g/mol
LogP5.33
Rot. Bonds1

About (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 166130483) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID166130483
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)C[C@H](c2ccccc2)C[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@@H]12
InChIInChI=1S/C22H30O2/c1-20(2)13-16(15-8-6-5-7-9-15)14-21(3)17(20)10-11-22(4)18(21)12-19(23)24-22/h5-9,16-18H,10-14H2,1-4H3/t16-,17?,18+,21-,22+/m0/s1
InChIKeyXVLYODPRUAYUIW-YIZHUFRJSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 166130483) is (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is CC1(C)C[C@H](c2ccccc2)C[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@@H]12.
What is the InChIKey of (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is XVLYODPRUAYUIW-YIZHUFRJSA-N. The full InChI is InChI=1S/C22H30O2/c1-20(2)13-16(15-8-6-5-7-9-15)14-21(3)17(20)10-11-22(4)18(21)12-19(23)24-22/h5-9,16-18H,10-14H2,1-4H3/t16-,17?,18+,21-,22+/m0/s1.
What are the key properties of (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 326.48 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 166130483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).