[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate

C49H90O12 — CID 69096659

About [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate

[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 69096659) has the molecular formula C49H90O12 and a molecular weight of 871.25 g/mol. Its IUPAC name is [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
• PubChem CID: 69096659
• Molecular Formula: C49H90O12
• Molecular Weight: 871.25 g/mol
• Exact Mass: 870.64
• IUPAC Name: [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC1OC(OC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(OCC(O)CO)C1OCC(O)CO
• InChI: InChI=1S/C49H90O12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(54)57-40-43-46(58-38-41(52)36-50)47(59-39-42(53)37-51)48(49(56-3)60-43)61-45(55)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41-43,46-53H,4-17,22-40H2,1-3H3/b20-18-,21-19-
• InChIKey: GCIDKONVVLOWGH-AUYXYSRISA-N
• XLogP: 9.36
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.25
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The IUPAC name of [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate (CID 69096659) is [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

What is the SMILES notation for [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The canonical SMILES for [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1OC(OC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(OCC(O)CO)C1OCC(O)CO.

What is the InChIKey of [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The InChIKey is GCIDKONVVLOWGH-AUYXYSRISA-N. The full InChI is InChI=1S/C49H90O12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(54)57-40-43-46(58-38-41(52)36-50)47(59-39-42(53)37-51)48(49(56-3)60-43)61-45(55)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41-43,46-53H,4-17,22-40H2,1-3H3/b20-18-,21-19-.

What are the key properties of [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 871.25 g/mol, XLogP of 9.36, 42 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 69096659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).