(1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one

C38H32O3 — CID 11049786

About (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one

(1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one (PubChem CID 11049786) has the molecular formula C38H32O3 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one.

Molecular Properties

• Compound Name: (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one
• PubChem CID: 11049786
• Molecular Formula: C38H32O3
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.24
• IUPAC Name: (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one
• SMILES: C[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C38H32O3/c1-36-24-14-15-25-37(36)40-35(34(36)39)38(41-37)32(28-20-10-4-11-21-28)30(26-16-6-2-7-17-26)31(27-18-8-3-9-19-27)33(38)29-22-12-5-13-23-29/h2-13,16-23,35H,14-15,24-25H2,1H3/t35-,36+,37-/m0/s1
• InChIKey: GPCOKKSGQJRPQM-QOEXFKEZSA-N
• XLogP: 8.24
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one?

The IUPAC name of (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one (CID 11049786) is (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one.

What is the SMILES notation for (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one?

The canonical SMILES for (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one is C[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one?

The InChIKey is GPCOKKSGQJRPQM-QOEXFKEZSA-N. The full InChI is InChI=1S/C38H32O3/c1-36-24-14-15-25-37(36)40-35(34(36)39)38(41-37)32(28-20-10-4-11-21-28)30(26-16-6-2-7-17-26)31(27-18-8-3-9-19-27)33(38)29-22-12-5-13-23-29/h2-13,16-23,35H,14-15,24-25H2,1H3/t35-,36+,37-/m0/s1.

What are the key properties of (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one?

(1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one has a molecular weight of 536.67 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one is sourced from PubChem (CID 11049786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).