[(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane

C25H37NO2S — CID 175668175

About [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane

[(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane (PubChem CID 175668175) has the molecular formula C25H37NO2S and a molecular weight of 415.64 g/mol. Its IUPAC name is [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane.

Molecular Properties

• Compound Name: [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane
• PubChem CID: 175668175
• Molecular Formula: C25H37NO2S
• Molecular Weight: 415.64 g/mol
• Exact Mass: 415.25
• IUPAC Name: [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane
• SMILES: C=CCC[C@@]1(CC=C)O[C@@H](C(C)C)[C@H](C(C)C)C=C1[S@@](=O)(=NC)c1ccccc1
• InChI: InChI=1S/C25H37NO2S/c1-8-10-17-25(16-9-2)23(18-22(19(3)4)24(28-25)20(5)6)29(27,26-7)21-14-12-11-13-15-21/h8-9,11-15,18-20,22,24H,1-2,10,16-17H2,3-7H3/t22-,24-,25+,29+/m0/s1
• InChIKey: WMGXAPWULNVEDZ-SEZQQHBBSA-N
• XLogP: 6.64
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane?

The IUPAC name of [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane (CID 175668175) is [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane.

What is the SMILES notation for [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane?

The canonical SMILES for [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane is C=CCC[C@@]1(CC=C)O[C@@H](C(C)C)[C@H](C(C)C)C=C1[S@@](=O)(=NC)c1ccccc1.

What is the InChIKey of [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane?

The InChIKey is WMGXAPWULNVEDZ-SEZQQHBBSA-N. The full InChI is InChI=1S/C25H37NO2S/c1-8-10-17-25(16-9-2)23(18-22(19(3)4)24(28-25)20(5)6)29(27,26-7)21-14-12-11-13-15-21/h8-9,11-15,18-20,22,24H,1-2,10,16-17H2,3-7H3/t22-,24-,25+,29+/m0/s1.

What are the key properties of [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane?

[(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane has a molecular weight of 415.64 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6S)-6-but-3-enyl-2,3-di(propan-2-yl)-6-prop-2-enyl-2,3-dihydropyran-5-yl]-methylimino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 175668175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).