1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

C31H39NO6 — CID 166076206

About 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (PubChem CID 166076206) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

Molecular Properties

• Compound Name: 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
• PubChem CID: 166076206
• Molecular Formula: C31H39NO6
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
• SMILES: C=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCCC
• InChI: InChI=1S/C31H39NO6/c1-3-5-6-7-8-13-21-37-30(34)28(18-19-29(33)36-20-4-2)32-31(35)38-22-27-25-16-11-9-14-23(25)24-15-10-12-17-26(24)27/h4,9-12,14-17,27-28H,2-3,5-8,13,18-22H2,1H3,(H,32,35)/t28-/m0/s1
• InChIKey: CMOOLCNJGOGEQY-NDEPHWFRSA-N
• XLogP: 6.31
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

The IUPAC name of 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (CID 166076206) is 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

What is the SMILES notation for 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

The canonical SMILES for 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is C=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCCC.

What is the InChIKey of 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

The InChIKey is CMOOLCNJGOGEQY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39NO6/c1-3-5-6-7-8-13-21-37-30(34)28(18-19-29(33)36-20-4-2)32-31(35)38-22-27-25-16-11-9-14-23(25)24-15-10-12-17-26(24)27/h4,9-12,14-17,27-28H,2-3,5-8,13,18-22H2,1H3,(H,32,35)/t28-/m0/s1.

What are the key properties of 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate has a molecular weight of 521.65 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 166076206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).