1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol

C55H56O7 — CID 59148718

About 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol

1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol (PubChem CID 59148718) has the molecular formula C55H56O7 and a molecular weight of 829.05 g/mol. Its IUPAC name is 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol
• PubChem CID: 59148718
• Molecular Formula: C55H56O7
• Molecular Weight: 829.05 g/mol
• Exact Mass: 828.40
• IUPAC Name: 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol
• SMILES: OC(COc1ccc(C2(c3ccc(OCC4CO4)cc3)CCc3ccccc3CC2)cc1)COc1ccc(C2(c3ccc(OCC4CO4)cc3)CCc3ccccc3CC2)cc1
• InChI: InChI=1S/C55H56O7/c56-47(33-57-48-17-9-43(10-18-48)54(29-25-39-5-1-2-6-40(39)26-30-54)45-13-21-50(22-14-45)59-35-52-37-61-52)34-58-49-19-11-44(12-20-49)55(31-27-41-7-3-4-8-42(41)28-32-55)46-15-23-51(24-16-46)60-36-53-38-62-53/h1-24,47,52-53,56H,25-38H2
• InChIKey: LZKMPMNULURIIG-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.05
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol (CID 59148718) is 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol is OC(COc1ccc(C2(c3ccc(OCC4CO4)cc3)CCc3ccccc3CC2)cc1)COc1ccc(C2(c3ccc(OCC4CO4)cc3)CCc3ccccc3CC2)cc1.

What is the InChIKey of 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol?

The InChIKey is LZKMPMNULURIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56O7/c56-47(33-57-48-17-9-43(10-18-48)54(29-25-39-5-1-2-6-40(39)26-30-54)45-13-21-50(22-14-45)59-35-52-37-61-52)34-58-49-19-11-44(12-20-49)55(31-27-41-7-3-4-8-42(41)28-32-55)46-15-23-51(24-16-46)60-36-53-38-62-53/h1-24,47,52-53,56H,25-38H2.

What are the key properties of 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol?

1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol has a molecular weight of 829.05 g/mol, XLogP of 9.79, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 59148718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).