(1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one

C36H30O3 — CID 10918251

About (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one

(1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one (PubChem CID 10918251) has the molecular formula C36H30O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one.

Molecular Properties

• Compound Name: (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one
• PubChem CID: 10918251
• Molecular Formula: C36H30O3
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.22
• IUPAC Name: (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one
• SMILES: CC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C36H30O3/c1-34(2)32(37)33-36(39-35(34,3)38-33)30(26-20-12-6-13-21-26)28(24-16-8-4-9-17-24)29(25-18-10-5-11-19-25)31(36)27-22-14-7-15-23-27/h4-23,33H,1-3H3/t33-,35-/m0/s1
• InChIKey: SFWKENKQBCDJBO-LRHLLKFHSA-N
• XLogP: 7.70
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	7.70
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,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one?

The IUPAC name of (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one (CID 10918251) is (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one.

What is the SMILES notation for (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one?

The canonical SMILES for (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one is CC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one?

The InChIKey is SFWKENKQBCDJBO-LRHLLKFHSA-N. The full InChI is InChI=1S/C36H30O3/c1-34(2)32(37)33-36(39-35(34,3)38-33)30(26-20-12-6-13-21-26)28(24-16-8-4-9-17-24)29(25-18-10-5-11-19-25)31(36)27-22-14-7-15-23-27/h4-23,33H,1-3H3/t33-,35-/m0/s1.

What are the key properties of (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one?

(1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one has a molecular weight of 510.63 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one is sourced from PubChem (CID 10918251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).