(2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione

C31H44O6 — CID 160863620

IUPAC(2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione
SMILESCC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)C[C@]2(O[C@@H]3[C@@H](C(=O)C(C)=C4C[C@@H](C(C)(C)O)CC[C@@]43C)C2=O)C1=O
InChIInChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3/t18-,19+,22+,26-,29-,30+,31+/m1/s1
InChIKeySKUVBRVOKSCXDJ-LYKVPTNKSA-N
MW512.69 g/mol
LogP4.65
Rot. Bonds2

About (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione

(2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione (PubChem CID 160863620) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione.

Molecular Properties

Compound Name(2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione
PubChem CID160863620
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione
SMILESCC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)C[C@]2(O[C@@H]3[C@@H](C(=O)C(C)=C4C[C@@H](C(C)(C)O)CC[C@@]43C)C2=O)C1=O
InChIInChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3/t18-,19+,22+,26-,29-,30+,31+/m1/s1
InChIKeySKUVBRVOKSCXDJ-LYKVPTNKSA-N
XLogP4.65
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione?
The IUPAC name of (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione (CID 160863620) is (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione.
What is the SMILES notation for (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione?
The canonical SMILES for (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione is CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)C[C@]2(O[C@@H]3[C@@H](C(=O)C(C)=C4C[C@@H](C(C)(C)O)CC[C@@]43C)C2=O)C1=O.
What is the InChIKey of (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione?
The InChIKey is SKUVBRVOKSCXDJ-LYKVPTNKSA-N. The full InChI is InChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3/t18-,19+,22+,26-,29-,30+,31+/m1/s1.
What are the key properties of (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione?
(2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione has a molecular weight of 512.69 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4'aR,7S,7'R,9aS,9bR)-7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione is sourced from PubChem (CID 160863620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).