8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol

C31H38O4 — CID 67968913

IUPAC8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol
SMILESCOc1cc2c(O)cc(C3(O)CC(C)(C)CC(C)(C)C3)c(-c3ccccc3)c2c2c1OC(C)(C)C2
InChIInChI=1S/C31H38O4/c1-28(2)16-29(3,4)18-31(33,17-28)22-14-23(32)20-13-24(34-7)27-21(15-30(5,6)35-27)26(20)25(22)19-11-9-8-10-12-19/h8-14,32-33H,15-18H2,1-7H3
InChIKeyLDAVKMFNVWFMMG-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.36
Rot. Bonds3

About 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol

8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol (PubChem CID 67968913) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol.

Molecular Properties

Compound Name8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol
PubChem CID67968913
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol
SMILESCOc1cc2c(O)cc(C3(O)CC(C)(C)CC(C)(C)C3)c(-c3ccccc3)c2c2c1OC(C)(C)C2
InChIInChI=1S/C31H38O4/c1-28(2)16-29(3,4)18-31(33,17-28)22-14-23(32)20-13-24(34-7)27-21(15-30(5,6)35-27)26(20)25(22)19-11-9-8-10-12-19/h8-14,32-33H,15-18H2,1-7H3
InChIKeyLDAVKMFNVWFMMG-UHFFFAOYSA-N
XLogP7.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol?
The IUPAC name of 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol (CID 67968913) is 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol.
What is the SMILES notation for 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol?
The canonical SMILES for 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol is COc1cc2c(O)cc(C3(O)CC(C)(C)CC(C)(C)C3)c(-c3ccccc3)c2c2c1OC(C)(C)C2.
What is the InChIKey of 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol?
The InChIKey is LDAVKMFNVWFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-28(2)16-29(3,4)18-31(33,17-28)22-14-23(32)20-13-24(34-7)27-21(15-30(5,6)35-27)26(20)25(22)19-11-9-8-10-12-19/h8-14,32-33H,15-18H2,1-7H3.
What are the key properties of 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol?
8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol has a molecular weight of 474.64 g/mol, XLogP of 7.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol is sourced from PubChem (CID 67968913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).