(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane

C37H48O6 — CID 134998605

About (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane

(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 134998605) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
• PubChem CID: 134998605
• Molecular Formula: C37H48O6
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.35
• IUPAC Name: (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
• SMILES: COc1ccc(COC2CC3OC(CCCCCCCCOCc4ccccc4)(C2)O[C@@H]3COCc2ccccc2)cc1
• InChI: InChI=1S/C37H48O6/c1-38-33-20-18-32(19-21-33)28-41-34-24-35-36(29-40-27-31-16-10-7-11-17-31)43-37(25-34,42-35)22-12-4-2-3-5-13-23-39-26-30-14-8-6-9-15-30/h6-11,14-21,34-36H,2-5,12-13,22-29H2,1H3/t34?,35?,36-,37?/m1/s1
• InChIKey: ZDJQKXLNCWZZCS-BPOCUFQESA-N
• XLogP: 8.02
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane?

The IUPAC name of (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane (CID 134998605) is (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane.

What is the SMILES notation for (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane?

The canonical SMILES for (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane is COc1ccc(COC2CC3OC(CCCCCCCCOCc4ccccc4)(C2)O[C@@H]3COCc2ccccc2)cc1.

What is the InChIKey of (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane?

The InChIKey is ZDJQKXLNCWZZCS-BPOCUFQESA-N. The full InChI is InChI=1S/C37H48O6/c1-38-33-20-18-32(19-21-33)28-41-34-24-35-36(29-40-27-31-16-10-7-11-17-31)43-37(25-34,42-35)22-12-4-2-3-5-13-23-39-26-30-14-8-6-9-15-30/h6-11,14-21,34-36H,2-5,12-13,22-29H2,1H3/t34?,35?,36-,37?/m1/s1.

What are the key properties of (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane?

(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 588.79 g/mol, XLogP of 8.02, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 134998605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).