6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate

C59H98F2N2O14 — CID 172621268

About 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate

6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate (PubChem CID 172621268) has the molecular formula C59H98F2N2O14 and a molecular weight of 1097.43 g/mol. Its IUPAC name is 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate.

Molecular Properties

• Compound Name: 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
• PubChem CID: 172621268
• Molecular Formula: C59H98F2N2O14
• Molecular Weight: 1097.43 g/mol
• Exact Mass: 1096.70
• IUPAC Name: 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
• SMILES: CCCCC/C=C\CCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC/C=C\CCCCC)(COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1)COC(O)C1CC2[C@H](C1)C2(F)F
• InChI: InChI=1S/C59H98F2N2O14/c1-4-7-10-13-15-17-26-39-71-51(64)29-20-22-31-53(66)73-43-58(46-76-56(69)47-41-49-50(42-47)59(49,60)61,44-74-54(67)32-23-21-30-52(65)72-40-27-18-16-14-11-8-5-2)45-75-55(68)34-33-48(28-19-12-9-6-3)77-57(70)62-35-38-63-36-24-25-37-63/h15-18,47-50,56,69H,4-14,19-46H2,1-3H3,(H,62,70)/b17-15-,18-16-/t47?,48?,49-,50?,56?/m0/s1
• InChIKey: RZKKVWKVNOMMLL-HJHDVTEMSA-N
• XLogP: 11.43
• TPSA: 202.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.43
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate?

The IUPAC name of 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate (CID 172621268) is 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate.

What is the SMILES notation for 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate?

The canonical SMILES for 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate is CCCCC/C=C\CCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC/C=C\CCCCC)(COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1)COC(O)C1CC2[C@H](C1)C2(F)F.

What is the InChIKey of 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate?

The InChIKey is RZKKVWKVNOMMLL-HJHDVTEMSA-N. The full InChI is InChI=1S/C59H98F2N2O14/c1-4-7-10-13-15-17-26-39-71-51(64)29-20-22-31-53(66)73-43-58(46-76-56(69)47-41-49-50(42-47)59(49,60)61,44-74-54(67)32-23-21-30-52(65)72-40-27-18-16-14-11-8-5-2)45-75-55(68)34-33-48(28-19-12-9-6-3)77-57(70)62-35-38-63-36-24-25-37-63/h15-18,47-50,56,69H,4-14,19-46H2,1-3H3,(H,62,70)/b17-15-,18-16-/t47?,48?,49-,50?,56?/m0/s1.

What are the key properties of 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate?

6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate has a molecular weight of 1097.43 g/mol, XLogP of 11.43, 46 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate is sourced from PubChem (CID 172621268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).