methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate

C27H42O4S — CID 10671752

IUPACmethyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C27H42O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-23(21-25(28)30-3)27(2,26(29)31-24)32-22-18-15-14-16-19-22/h14-16,18-19,23-24H,4-13,17,20-21H2,1-3H3/t23-,24-,27-/m1/s1
InChIKeyRWXIJAULLNGANJ-FKCDAAJZSA-N
MW462.70 g/mol
LogP7.34
Rot. Bonds16

About methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate

methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate (PubChem CID 10671752) has the molecular formula C27H42O4S and a molecular weight of 462.70 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate
PubChem CID10671752
Molecular FormulaC27H42O4S
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Namemethyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C27H42O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-23(21-25(28)30-3)27(2,26(29)31-24)32-22-18-15-14-16-19-22/h14-16,18-19,23-24H,4-13,17,20-21H2,1-3H3/t23-,24-,27-/m1/s1
InChIKeyRWXIJAULLNGANJ-FKCDAAJZSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate with MolForge

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Related Compounds

(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
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate (CID 10671752) is methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate is CCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate?
The InChIKey is RWXIJAULLNGANJ-FKCDAAJZSA-N. The full InChI is InChI=1S/C27H42O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-23(21-25(28)30-3)27(2,26(29)31-24)32-22-18-15-14-16-19-22/h14-16,18-19,23-24H,4-13,17,20-21H2,1-3H3/t23-,24-,27-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate has a molecular weight of 462.70 g/mol, XLogP of 7.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate is sourced from PubChem (CID 10671752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).