(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid

C25H38O4S — CID 10550816

IUPAC(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C25H38O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-21-22(23(26)27)25(2,24(28)29-21)30-20-17-14-13-15-18-20/h13-15,17-18,21-22H,3-12,16,19H2,1-2H3,(H,26,27)/t21-,22+,25-/m1/s1
InChIKeyRCHITQDQGQPTCI-OTNCWRBYSA-N
MW434.64 g/mol
LogP6.86
Rot. Bonds15

About (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid

(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid (PubChem CID 10550816) has the molecular formula C25H38O4S and a molecular weight of 434.64 g/mol. Its IUPAC name is (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
PubChem CID10550816
Molecular FormulaC25H38O4S
Molecular Weight434.64 g/mol
Exact Mass434.25
IUPAC Name(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C25H38O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-21-22(23(26)27)25(2,24(28)29-21)30-20-17-14-13-15-18-20/h13-15,17-18,21-22H,3-12,16,19H2,1-2H3,(H,26,27)/t21-,22+,25-/m1/s1
InChIKeyRCHITQDQGQPTCI-OTNCWRBYSA-N
XLogP6.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
(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-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(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
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid (CID 10550816) is (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid is CCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid?
The InChIKey is RCHITQDQGQPTCI-OTNCWRBYSA-N. The full InChI is InChI=1S/C25H38O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-21-22(23(26)27)25(2,24(28)29-21)30-20-17-14-13-15-18-20/h13-15,17-18,21-22H,3-12,16,19H2,1-2H3,(H,26,27)/t21-,22+,25-/m1/s1.
What are the key properties of (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid?
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid has a molecular weight of 434.64 g/mol, XLogP of 6.86, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid is sourced from PubChem (CID 10550816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).