tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate

C49H56O11 — CID 135011102

About tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate

tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate (PubChem CID 135011102) has the molecular formula C49H56O11 and a molecular weight of 820.98 g/mol. Its IUPAC name is tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
• PubChem CID: 135011102
• Molecular Formula: C49H56O11
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.38
• IUPAC Name: tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
• SMILES: C=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)C(C(=O)OC(C)(C)C)C1CC(=O)C2OCC1O2
• InChI: InChI=1S/C49H56O11/c1-5-26-54-41(32-53-28-34-18-10-6-11-19-34)44(55-29-35-20-12-7-13-21-35)46(57-31-37-24-16-9-17-25-37)45(56-30-36-22-14-8-15-23-36)43(51)42(47(52)60-49(2,3)4)38-27-39(50)48-58-33-40(38)59-48/h5-25,38,40-42,44-46,48H,1,26-33H2,2-4H3/t38?,40?,41?,42?,44-,45?,46?,48?/m0/s1
• InChIKey: OTBHPDHSJHATRY-XSTZJEIUSA-N
• XLogP: 7.39
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate (CID 135011102) is tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate.

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

The canonical SMILES for tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate is C=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)C(C(=O)OC(C)(C)C)C1CC(=O)C2OCC1O2.

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

The InChIKey is OTBHPDHSJHATRY-XSTZJEIUSA-N. The full InChI is InChI=1S/C49H56O11/c1-5-26-54-41(32-53-28-34-18-10-6-11-19-34)44(55-29-35-20-12-7-13-21-35)46(57-31-37-24-16-9-17-25-37)45(56-30-36-22-14-8-15-23-36)43(51)42(47(52)60-49(2,3)4)38-27-39(50)48-58-33-40(38)59-48/h5-25,38,40-42,44-46,48H,1,26-33H2,2-4H3/t38?,40?,41?,42?,44-,45?,46?,48?/m0/s1.

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

tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate has a molecular weight of 820.98 g/mol, XLogP of 7.39, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate is sourced from PubChem (CID 135011102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).