(3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

C35H37O5P — CID 102012189

About (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

(3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (PubChem CID 102012189) has the molecular formula C35H37O5P and a molecular weight of 568.65 g/mol. Its IUPAC name is (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

Molecular Properties

• Compound Name: (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• PubChem CID: 102012189
• Molecular Formula: C35H37O5P
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.24
• IUPAC Name: (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• SMILES: CC[C@@H](C)OP1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)O1
• InChI: InChI=1S/C35H37O5P/c1-5-26(2)38-41-39-34(27-18-10-6-11-19-27,28-20-12-7-13-21-28)31-32(37-33(3,4)36-31)35(40-41,29-22-14-8-15-23-29)30-24-16-9-17-25-30/h6-26,31-32H,5H2,1-4H3/t26-,31-,32-/m1/s1
• InChIKey: QXCDIYPCFGBRHY-RJHDZTQMSA-N
• XLogP: 8.48
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

The IUPAC name of (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (CID 102012189) is (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

What is the SMILES notation for (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

The canonical SMILES for (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is CC[C@@H](C)OP1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)O1.

What is the InChIKey of (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

The InChIKey is QXCDIYPCFGBRHY-RJHDZTQMSA-N. The full InChI is InChI=1S/C35H37O5P/c1-5-26(2)38-41-39-34(27-18-10-6-11-19-27,28-20-12-7-13-21-28)31-32(37-33(3,4)36-31)35(40-41,29-22-14-8-15-23-29)30-24-16-9-17-25-30/h6-26,31-32H,5H2,1-4H3/t26-,31-,32-/m1/s1.

What are the key properties of (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

(3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine has a molecular weight of 568.65 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is sourced from PubChem (CID 102012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).