[5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid

C18H25O12P — CID 169147785

About [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid

[5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid (PubChem CID 169147785) has the molecular formula C18H25O12P and a molecular weight of 464.36 g/mol. Its IUPAC name is [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid.

Molecular Properties

• Compound Name: [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid
• PubChem CID: 169147785
• Molecular Formula: C18H25O12P
• Molecular Weight: 464.36 g/mol
• Exact Mass: 464.11
• IUPAC Name: [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid
• SMILES: COC(=O)C(CCC(=O)OC/C(OC=O)=C(\C)OC)CP(O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C18H25O12P/c1-11(24-3)14(27-10-19)7-26-16(20)6-5-13(17(21)25-4)9-31(23)28-8-15-12(2)29-18(22)30-15/h10,13,23H,5-9H2,1-4H3/b14-11-
• InChIKey: VUDCKISALWBGDQ-KAMYIIQDSA-N
• XLogP: 1.53
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.36
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid?

The IUPAC name of [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid (CID 169147785) is [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid.

What is the SMILES notation for [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid?

The canonical SMILES for [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid is COC(=O)C(CCC(=O)OC/C(OC=O)=C(\C)OC)CP(O)OCc1oc(=O)oc1C.

What is the InChIKey of [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid?

The InChIKey is VUDCKISALWBGDQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H25O12P/c1-11(24-3)14(27-10-19)7-26-16(20)6-5-13(17(21)25-4)9-31(23)28-8-15-12(2)29-18(22)30-15/h10,13,23H,5-9H2,1-4H3/b14-11-.

What are the key properties of [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid?

[5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid has a molecular weight of 464.36 g/mol, XLogP of 1.53, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-2-formyloxy-3-methoxybut-2-enoxy]-2-methoxycarbonyl-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinous acid is sourced from PubChem (CID 169147785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).