2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C44H48O9 — CID 135011099

About 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 135011099) has the molecular formula C44H48O9 and a molecular weight of 720.86 g/mol. Its IUPAC name is 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

• Compound Name: 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
• PubChem CID: 135011099
• Molecular Formula: C44H48O9
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.33
• IUPAC Name: 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
• SMILES: C=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)CC1CC(=O)C2OCC1O2
• InChI: InChI=1S/C44H48O9/c1-2-23-48-40(30-47-26-32-15-7-3-8-16-32)42(50-28-34-19-11-5-12-20-34)43(51-29-35-21-13-6-14-22-35)41(49-27-33-17-9-4-10-18-33)37(45)24-36-25-38(46)44-52-31-39(36)53-44/h2-22,36,39-44H,1,23-31H2/t36?,39?,40?,41?,42-,43?,44?/m0/s1
• InChIKey: YCFMUTVIBPOUPB-WTFQKATLSA-N
• XLogP: 6.82
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The IUPAC name of 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 135011099) is 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

What is the SMILES notation for 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The canonical SMILES for 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is C=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)CC1CC(=O)C2OCC1O2.

What is the InChIKey of 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The InChIKey is YCFMUTVIBPOUPB-WTFQKATLSA-N. The full InChI is InChI=1S/C44H48O9/c1-2-23-48-40(30-47-26-32-15-7-3-8-16-32)42(50-28-34-19-11-5-12-20-34)43(51-29-35-21-13-6-14-22-35)41(49-27-33-17-9-4-10-18-33)37(45)24-36-25-38(46)44-52-31-39(36)53-44/h2-22,36,39-44H,1,23-31H2/t36?,39?,40?,41?,42-,43?,44?/m0/s1.

What are the key properties of 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 720.86 g/mol, XLogP of 6.82, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 135011099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).