(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one

C22H42O2S3 — CID 11604489

IUPAC(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(SC)(SC)SC
InChIInChI=1S/C22H42O2S3/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18(2)21(23)24-19)22(25-3,26-4)27-5/h18-20H,6-17H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyUXSMXRNIQBHWEJ-ZCNNSNEGSA-N
MW434.78 g/mol
LogP7.61
Rot. Bonds16

About (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one

(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one (PubChem CID 11604489) has the molecular formula C22H42O2S3 and a molecular weight of 434.78 g/mol. Its IUPAC name is (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one
PubChem CID11604489
Molecular FormulaC22H42O2S3
Molecular Weight434.78 g/mol
Exact Mass434.23
IUPAC Name(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(SC)(SC)SC
InChIInChI=1S/C22H42O2S3/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18(2)21(23)24-19)22(25-3,26-4)27-5/h18-20H,6-17H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyUXSMXRNIQBHWEJ-ZCNNSNEGSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.78
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one with MolForge

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Related Compounds

4-butyl-3-methyloxetan-2-one
CID 173294472
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(3R,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11196401
(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11437064
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
CID 132551224
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one (CID 11604489) is (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one is CCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(SC)(SC)SC.
What is the InChIKey of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The InChIKey is UXSMXRNIQBHWEJ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H42O2S3/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18(2)21(23)24-19)22(25-3,26-4)27-5/h18-20H,6-17H2,1-5H3/t18-,19+,20-/m0/s1.
What are the key properties of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one has a molecular weight of 434.78 g/mol, XLogP of 7.61, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 11604489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).