(Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene

C28H35NO5S — CID 143252098

About (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene

(Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene (PubChem CID 143252098) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene.

Molecular Properties

• Compound Name: (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene
• PubChem CID: 143252098
• Molecular Formula: C28H35NO5S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.22
• IUPAC Name: (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene
• SMILES: CC=C(C)C.Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(/C=C(/C=O)SN=O)cc1)O2
• InChI: InChI=1S/C23H25NO5S.C5H10/c1-14-15(2)22-20(16(3)21(14)26)9-10-23(4,29-22)13-28-18-7-5-17(6-8-18)11-19(12-25)30-24-27;1-4-5(2)3/h5-8,11-12,26H,9-10,13H2,1-4H3;4H,1-3H3/b19-11-
• InChIKey: VZVOYVLHYYRCAN-XHFAFUTOSA-N
• XLogP: 7.41
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene?

The IUPAC name of (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene (CID 143252098) is (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene.

What is the SMILES notation for (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene?

The canonical SMILES for (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene is CC=C(C)C.Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(/C=C(/C=O)SN=O)cc1)O2.

What is the InChIKey of (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene?

The InChIKey is VZVOYVLHYYRCAN-XHFAFUTOSA-N. The full InChI is InChI=1S/C23H25NO5S.C5H10/c1-14-15(2)22-20(16(3)21(14)26)9-10-23(4,29-22)13-28-18-7-5-17(6-8-18)11-19(12-25)30-24-27;1-4-5(2)3/h5-8,11-12,26H,9-10,13H2,1-4H3;4H,1-3H3/b19-11-;.

What are the key properties of (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene?

(Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene has a molecular weight of 497.66 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene is sourced from PubChem (CID 143252098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).