(4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C18H23NO4S — CID 134900504

IUPAC(4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C(C(C)/C=C/C)[C@H]1[C@H](C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-6-7-13(3)14(4)17-15(5)23-18(20)19(17)24(21,22)16-10-8-12(2)9-11-16/h6-11,13,15,17H,4H2,1-3,5H3/b7-6+/t13?,15-,17-/m0/s1
InChIKeyFUGVEGBAHCSNPM-HQDJIPNWSA-N
MW349.45 g/mol
LogP3.66
Rot. Bonds5

About (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

(4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 134900504) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID134900504
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C(C(C)/C=C/C)[C@H]1[C@H](C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-6-7-13(3)14(4)17-15(5)23-18(20)19(17)24(21,22)16-10-8-12(2)9-11-16/h6-11,13,15,17H,4H2,1-3,5H3/b7-6+/t13?,15-,17-/m0/s1
InChIKeyFUGVEGBAHCSNPM-HQDJIPNWSA-N
XLogP3.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 134900504) is (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is C=C(C(C)/C=C/C)[C@H]1[C@H](C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is FUGVEGBAHCSNPM-HQDJIPNWSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-6-7-13(3)14(4)17-15(5)23-18(20)19(17)24(21,22)16-10-8-12(2)9-11-16/h6-11,13,15,17H,4H2,1-3,5H3/b7-6+/t13?,15-,17-/m0/s1.
What are the key properties of (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
(4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 349.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-methyl-4-[(4E)-3-methylhexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134900504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).