methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate

C26H38O4S — CID 54314879

IUPACmethyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C26H38O4S/c1-3-4-5-6-13-18-24(31-21-15-10-9-11-16-21)23-20-30-26(28)22(23)17-12-7-8-14-19-25(27)29-2/h9-11,13,15-16,18,22-24H,3-8,12,14,17,19-20H2,1-2H3
InChIKeySNMCTCWHAHJINM-UHFFFAOYSA-N
MW446.65 g/mol
LogP6.59
Rot. Bonds15

About methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate

methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate (PubChem CID 54314879) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate
PubChem CID54314879
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC Namemethyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C26H38O4S/c1-3-4-5-6-13-18-24(31-21-15-10-9-11-16-21)23-20-30-26(28)22(23)17-12-7-8-14-19-25(27)29-2/h9-11,13,15-16,18,22-24H,3-8,12,14,17,19-20H2,1-2H3
InChIKeySNMCTCWHAHJINM-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate?
The IUPAC name of methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate (CID 54314879) is methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate?
The canonical SMILES for methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate is CCCCCC=CC(Sc1ccccc1)C1COC(=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate?
The InChIKey is SNMCTCWHAHJINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4S/c1-3-4-5-6-13-18-24(31-21-15-10-9-11-16-21)23-20-30-26(28)22(23)17-12-7-8-14-19-25(27)29-2/h9-11,13,15-16,18,22-24H,3-8,12,14,17,19-20H2,1-2H3.
What are the key properties of methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate?
methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate has a molecular weight of 446.65 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate is sourced from PubChem (CID 54314879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).