(5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one

C23H33NO3S — CID 15942432

IUPAC(5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one
SMILESCN=S(=O)(/C1=C/[C@@H](C(C)C)[C@H](C(C)C)OC(=O)CC/C=C\C1)c1ccccc1
InChIInChI=1S/C23H33NO3S/c1-17(2)21-16-20(28(26,24-5)19-12-8-6-9-13-19)14-10-7-11-15-22(25)27-23(21)18(3)4/h6-10,12-13,16-18,21,23H,11,14-15H2,1-5H3/b10-7-,20-16+/t21-,23-,28?/m0/s1
InChIKeyDGRHWMISQYEOMX-COLAHSTJSA-N
MW403.59 g/mol
LogP5.61
Rot. Bonds4

About (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one

(5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one (PubChem CID 15942432) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one.

Molecular Properties

Compound Name(5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one
PubChem CID15942432
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name(5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one
SMILESCN=S(=O)(/C1=C/[C@@H](C(C)C)[C@H](C(C)C)OC(=O)CC/C=C\C1)c1ccccc1
InChIInChI=1S/C23H33NO3S/c1-17(2)21-16-20(28(26,24-5)19-12-8-6-9-13-19)14-10-7-11-15-22(25)27-23(21)18(3)4/h6-10,12-13,16-18,21,23H,11,14-15H2,1-5H3/b10-7-,20-16+/t21-,23-,28?/m0/s1
InChIKeyDGRHWMISQYEOMX-COLAHSTJSA-N
XLogP5.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.61
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 (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one?
The IUPAC name of (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one (CID 15942432) is (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one.
What is the SMILES notation for (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one?
The canonical SMILES for (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one is CN=S(=O)(/C1=C/[C@@H](C(C)C)[C@H](C(C)C)OC(=O)CC/C=C\C1)c1ccccc1.
What is the InChIKey of (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one?
The InChIKey is DGRHWMISQYEOMX-COLAHSTJSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-17(2)21-16-20(28(26,24-5)19-12-8-6-9-13-19)14-10-7-11-15-22(25)27-23(21)18(3)4/h6-10,12-13,16-18,21,23H,11,14-15H2,1-5H3/b10-7-,20-16+/t21-,23-,28?/m0/s1.
What are the key properties of (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one?
(5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one has a molecular weight of 403.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8E,10R,11S)-8-(N-methyl-S-phenylsulfonimidoyl)-10,11-di(propan-2-yl)-1-oxacycloundeca-5,8-dien-2-one is sourced from PubChem (CID 15942432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).