(2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine

C22H33NO3S — CID 11003689

IUPAC(2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine
SMILESC=C[C@@H]1[C@H](CC(C)C)N1S(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIInChI=1S/C22H33NO3S/c1-9-18-19(12-13(2)3)23(18)27(24,25)21-15(5)14(4)20-17(16(21)6)10-11-22(7,8)26-20/h9,13,18-19H,1,10-12H2,2-8H3/t18-,19+,23?/m1/s1
InChIKeyZSTWEIDZBUSPEP-BEWYTNLXSA-N
MW391.58 g/mol
LogP4.69
Rot. Bonds5

About (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine

(2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine (PubChem CID 11003689) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine.

Molecular Properties

Compound Name(2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine
PubChem CID11003689
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Name(2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine
SMILESC=C[C@@H]1[C@H](CC(C)C)N1S(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIInChI=1S/C22H33NO3S/c1-9-18-19(12-13(2)3)23(18)27(24,25)21-15(5)14(4)20-17(16(21)6)10-11-22(7,8)26-20/h9,13,18-19H,1,10-12H2,2-8H3/t18-,19+,23?/m1/s1
InChIKeyZSTWEIDZBUSPEP-BEWYTNLXSA-N
XLogP4.69
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine?
The IUPAC name of (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine (CID 11003689) is (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine.
What is the SMILES notation for (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine?
The canonical SMILES for (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine is C=C[C@@H]1[C@H](CC(C)C)N1S(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2.
What is the InChIKey of (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine?
The InChIKey is ZSTWEIDZBUSPEP-BEWYTNLXSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-9-18-19(12-13(2)3)23(18)27(24,25)21-15(5)14(4)20-17(16(21)6)10-11-22(7,8)26-20/h9,13,18-19H,1,10-12H2,2-8H3/t18-,19+,23?/m1/s1.
What are the key properties of (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine?
(2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine has a molecular weight of 391.58 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethenyl-3-(2-methylpropyl)-1-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]aziridine is sourced from PubChem (CID 11003689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).