methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C25H37Cl3NO15P — CID 56642762

IUPACmethyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCCCOP(=O)(OCCCC)O[C@]1(C(=O)OC)C[C@@H]2OC(=O)N[C@H]2[C@H]([C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)OC(=O)CCl)O1
InChIInChI=1S/C25H37Cl3NO15P/c1-4-6-8-38-45(35,39-9-7-5-2)44-25(23(33)36-3)10-15-20(29-24(34)41-15)22(43-25)21(42-19(32)13-28)16(40-18(31)12-27)14-37-17(30)11-26/h15-16,20-22H,4-14H2,1-3H3,(H,29,34)/t15-,16+,20+,21+,22+,25-/m0/s1
InChIKeyARVPDFJNZKQWQK-JFWKKHDTSA-N
MW728.90 g/mol
LogP2.96
Rot. Bonds20

About methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 56642762) has the molecular formula C25H37Cl3NO15P and a molecular weight of 728.90 g/mol. Its IUPAC name is methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID56642762
Molecular FormulaC25H37Cl3NO15P
Molecular Weight728.90 g/mol
Exact Mass727.10
IUPAC Namemethyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCCCOP(=O)(OCCCC)O[C@]1(C(=O)OC)C[C@@H]2OC(=O)N[C@H]2[C@H]([C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)OC(=O)CCl)O1
InChIInChI=1S/C25H37Cl3NO15P/c1-4-6-8-38-45(35,39-9-7-5-2)44-25(23(33)36-3)10-15-20(29-24(34)41-15)22(43-25)21(42-19(32)13-28)16(40-18(31)12-27)14-37-17(30)11-26/h15-16,20-22H,4-14H2,1-3H3,(H,29,34)/t15-,16+,20+,21+,22+,25-/m0/s1
InChIKeyARVPDFJNZKQWQK-JFWKKHDTSA-N
XLogP2.96
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 56642762) is methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is CCCCOP(=O)(OCCCC)O[C@]1(C(=O)OC)C[C@@H]2OC(=O)N[C@H]2[C@H]([C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)OC(=O)CCl)O1.
What is the InChIKey of methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is ARVPDFJNZKQWQK-JFWKKHDTSA-N. The full InChI is InChI=1S/C25H37Cl3NO15P/c1-4-6-8-38-45(35,39-9-7-5-2)44-25(23(33)36-3)10-15-20(29-24(34)41-15)22(43-25)21(42-19(32)13-28)16(40-18(31)12-27)14-37-17(30)11-26/h15-16,20-22H,4-14H2,1-3H3,(H,29,34)/t15-,16+,20+,21+,22+,25-/m0/s1.
What are the key properties of methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 728.90 g/mol, XLogP of 2.96, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 56642762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).