[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate

C80H150O19P2 — CID 91493764

About [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate

[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate (PubChem CID 91493764) has the molecular formula C80H150O19P2 and a molecular weight of 1478.01 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate
• PubChem CID: 91493764
• Molecular Formula: C80H150O19P2
• Molecular Weight: 1478.01 g/mol
• Exact Mass: 1477.02
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate
• SMILES: C=CCOP(=O)(OCC=C)OCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2OCCCCCCCCCCC=CCCCCCC)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCC
• InChI: InChI=1S/C80H150O19P2/c1-11-19-23-27-30-33-36-37-38-39-40-41-44-47-51-55-64-88-78-76(89-65-57-70(85-10)56-52-48-26-22-14-4)74(99-101(83,94-60-17-7)95-61-18-8)72(68-84-9)98-80(78)91-69-71-73(81)75(86-62-53-49-45-42-34-31-28-24-20-12-2)77(87-63-54-50-46-43-35-32-29-25-21-13-3)79(97-71)90-66-67-96-100(82,92-58-15-5)93-59-16-6/h15-18,33,36,70-81H,5-8,11-14,19-32,34-35,37-69H2,1-4,9-10H3/t70-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-/m1/s1
• InChIKey: SSAPRMXLDJNJSX-VDTQTICPSA-N
• XLogP: 21.09
• TPSA: 202.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 76
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.01
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate (CID 91493764) is [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate is C=CCOP(=O)(OCC=C)OCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2OCCCCCCCCCCC=CCCCCCC)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate?

The InChIKey is SSAPRMXLDJNJSX-VDTQTICPSA-N. The full InChI is InChI=1S/C80H150O19P2/c1-11-19-23-27-30-33-36-37-38-39-40-41-44-47-51-55-64-88-78-76(89-65-57-70(85-10)56-52-48-26-22-14-4)74(99-101(83,94-60-17-7)95-61-18-8)72(68-84-9)98-80(78)91-69-71-73(81)75(86-62-53-49-45-42-34-31-28-24-20-12-2)77(87-63-54-50-46-43-35-32-29-25-21-13-3)79(97-71)90-66-67-96-100(82,92-58-15-5)93-59-16-6/h15-18,33,36,70-81H,5-8,11-14,19-32,34-35,37-69H2,1-4,9-10H3/t70-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate?

[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate has a molecular weight of 1478.01 g/mol, XLogP of 21.09, 76 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate is sourced from PubChem (CID 91493764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).