[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate

C42H48O9 — CID 59324349

About [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate

[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate (PubChem CID 59324349) has the molecular formula C42H48O9 and a molecular weight of 696.84 g/mol. Its IUPAC name is [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate.

Molecular Properties

• Compound Name: [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate
• PubChem CID: 59324349
• Molecular Formula: C42H48O9
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.33
• IUPAC Name: [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate
• SMILES: COCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=O)Oc1ccc(C3(c4ccc(OC)cc4)Cc4cccc5cccc3c45)cc1)OC2
• InChI: InChI=1S/C42H48O9/c1-39(2,22-44-5)36-46-24-41(25-47-36)26-48-37(49-27-41)40(3,4)23-50-38(43)51-33-19-15-31(16-20-33)42(30-13-17-32(45-6)18-14-30)21-29-11-7-9-28-10-8-12-34(42)35(28)29/h7-20,36-37H,21-27H2,1-6H3
• InChIKey: KAJMDGXHBWMIIQ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate?

The IUPAC name of [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate (CID 59324349) is [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate.

What is the SMILES notation for [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate?

The canonical SMILES for [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate is COCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=O)Oc1ccc(C3(c4ccc(OC)cc4)Cc4cccc5cccc3c45)cc1)OC2.

What is the InChIKey of [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate?

The InChIKey is KAJMDGXHBWMIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O9/c1-39(2,22-44-5)36-46-24-41(25-47-36)26-48-37(49-27-41)40(3,4)23-50-38(43)51-33-19-15-31(16-20-33)42(30-13-17-32(45-6)18-14-30)21-29-11-7-9-28-10-8-12-34(42)35(28)29/h7-20,36-37H,21-27H2,1-6H3.

What are the key properties of [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate?

[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate has a molecular weight of 696.84 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate is sourced from PubChem (CID 59324349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).