methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate

C29H40O6S — CID 54360056

IUPACmethyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1(CC=CCCCC(=O)OCC)C(=O)OC
InChIInChI=1S/C29H40O6S/c1-4-6-7-8-14-19-25(36-23-17-12-11-13-18-23)24-22-35-28(32)29(24,27(31)33-3)21-16-10-9-15-20-26(30)34-5-2/h10-14,16-19,24-25H,4-9,15,20-22H2,1-3H3
InChIKeyULWVHUQABYNELY-UHFFFAOYSA-N
MW516.70 g/mol
LogP6.30
Rot. Bonds16

About methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate

methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate (PubChem CID 54360056) has the molecular formula C29H40O6S and a molecular weight of 516.70 g/mol. Its IUPAC name is methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
PubChem CID54360056
Molecular FormulaC29H40O6S
Molecular Weight516.70 g/mol
Exact Mass516.25
IUPAC Namemethyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1(CC=CCCCC(=O)OCC)C(=O)OC
InChIInChI=1S/C29H40O6S/c1-4-6-7-8-14-19-25(36-23-17-12-11-13-18-23)24-22-35-28(32)29(24,27(31)33-3)21-16-10-9-15-20-26(30)34-5-2/h10-14,16-19,24-25H,4-9,15,20-22H2,1-3H3
InChIKeyULWVHUQABYNELY-UHFFFAOYSA-N
XLogP6.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 56.30
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-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
The IUPAC name of methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate (CID 54360056) is methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
The canonical SMILES for methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate is CCCCCC=CC(Sc1ccccc1)C1COC(=O)C1(CC=CCCCC(=O)OCC)C(=O)OC.
What is the InChIKey of methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
The InChIKey is ULWVHUQABYNELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6S/c1-4-6-7-8-14-19-25(36-23-17-12-11-13-18-23)24-22-35-28(32)29(24,27(31)33-3)21-16-10-9-15-20-26(30)34-5-2/h10-14,16-19,24-25H,4-9,15,20-22H2,1-3H3.
What are the key properties of methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate?
methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate has a molecular weight of 516.70 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate is sourced from PubChem (CID 54360056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).