methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate

C28H40O6S — CID 54473119

IUPACmethyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C28H40O6S/c1-4-5-6-7-13-18-24(35-22-16-11-10-12-17-22)23-21-34-27(31)28(23,26(30)33-3)20-15-9-8-14-19-25(29)32-2/h10-13,16-18,23-24H,4-9,14-15,19-21H2,1-3H3
InChIKeyXJRIJVFGNRUTDM-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.13
Rot. Bonds16

About methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate

methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate (PubChem CID 54473119) has the molecular formula C28H40O6S and a molecular weight of 504.69 g/mol. Its IUPAC name is methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
PubChem CID54473119
Molecular FormulaC28H40O6S
Molecular Weight504.69 g/mol
Exact Mass504.25
IUPAC Namemethyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C28H40O6S/c1-4-5-6-7-13-18-24(35-22-16-11-10-12-17-22)23-21-34-27(31)28(23,26(30)33-3)20-15-9-8-14-19-25(29)32-2/h10-13,16-18,23-24H,4-9,14-15,19-21H2,1-3H3
InChIKeyXJRIJVFGNRUTDM-UHFFFAOYSA-N
XLogP6.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
The IUPAC name of methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate (CID 54473119) is methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
The canonical SMILES for methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate is CCCCCC=CC(Sc1ccccc1)C1COC(=O)C1(CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
The InChIKey is XJRIJVFGNRUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6S/c1-4-5-6-7-13-18-24(35-22-16-11-10-12-17-22)23-21-34-27(31)28(23,26(30)33-3)20-15-9-8-14-19-25(29)32-2/h10-13,16-18,23-24H,4-9,14-15,19-21H2,1-3H3.
What are the key properties of methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate has a molecular weight of 504.69 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate is sourced from PubChem (CID 54473119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).