methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate

C27H51O5P — CID 71462636

IUPACmethyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC
InChIInChI=1S/C27H51O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-33(29,31-4)32-24(2)26(25)27(28)30-3/h25H,5-23H2,1-4H3/t25-,33+/m1/s1
InChIKeyVRXYJHDZLJKPIN-HPMVVLTCSA-N
MW486.67 g/mol
LogP8.96
Rot. Bonds19

About methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate

methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate (PubChem CID 71462636) has the molecular formula C27H51O5P and a molecular weight of 486.67 g/mol. Its IUPAC name is methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
PubChem CID71462636
Molecular FormulaC27H51O5P
Molecular Weight486.67 g/mol
Exact Mass486.35
IUPAC Namemethyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC
InChIInChI=1S/C27H51O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-33(29,31-4)32-24(2)26(25)27(28)30-3/h25H,5-23H2,1-4H3/t25-,33+/m1/s1
InChIKeyVRXYJHDZLJKPIN-HPMVVLTCSA-N
XLogP8.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 100960888
methyl (5R)-2-methyl-5-(2-oxohexyl)cyclopentene-1-carboxylate
CID 102064969
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CID 174682271
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
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CID 12799984
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
3-hexyl-2-methylcyclobutene-1-carboxylic acid
CID 22131475
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
2-pentadecylcyclopropan-1-one
CID 70874004
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
The IUPAC name of methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate (CID 71462636) is methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
The canonical SMILES for methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate is CCCCCCCCCCCCCCCCCC[C@@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC.
What is the InChIKey of methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
The InChIKey is VRXYJHDZLJKPIN-HPMVVLTCSA-N. The full InChI is InChI=1S/C27H51O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-33(29,31-4)32-24(2)26(25)27(28)30-3/h25H,5-23H2,1-4H3/t25-,33+/m1/s1.
What are the key properties of methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate has a molecular weight of 486.67 g/mol, XLogP of 8.96, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate is sourced from PubChem (CID 71462636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).