[(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate

C25H37NO3S — CID 15942431

IUPAC[(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H](C(C)C)[C@@H](/C=C(\CC=C)S(=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C25H37NO3S/c1-8-10-17-24(27)29-25(20(5)6)23(19(3)4)18-22(14-9-2)30(28,26-7)21-15-12-11-13-16-21/h8-9,11-13,15-16,18-20,23,25H,1-2,10,14,17H2,3-7H3/b22-18+/t23-,25-,30?/m0/s1
InChIKeyYAOWFUGKNKNSFF-DTLJTZIXSA-N
MW431.64 g/mol
LogP6.41
Rot. Bonds12

About [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate

[(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate (PubChem CID 15942431) has the molecular formula C25H37NO3S and a molecular weight of 431.64 g/mol. Its IUPAC name is [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate.

Molecular Properties

Compound Name[(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate
PubChem CID15942431
Molecular FormulaC25H37NO3S
Molecular Weight431.64 g/mol
Exact Mass431.25
IUPAC Name[(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H](C(C)C)[C@@H](/C=C(\CC=C)S(=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C25H37NO3S/c1-8-10-17-24(27)29-25(20(5)6)23(19(3)4)18-22(14-9-2)30(28,26-7)21-15-12-11-13-16-21/h8-9,11-13,15-16,18-20,23,25H,1-2,10,14,17H2,3-7H3/b22-18+/t23-,25-,30?/m0/s1
InChIKeyYAOWFUGKNKNSFF-DTLJTZIXSA-N
XLogP6.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 56.41
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 [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate?
The IUPAC name of [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate (CID 15942431) is [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate.
What is the SMILES notation for [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate?
The canonical SMILES for [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate is C=CCCC(=O)O[C@@H](C(C)C)[C@@H](/C=C(\CC=C)S(=O)(=NC)c1ccccc1)C(C)C.
What is the InChIKey of [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate?
The InChIKey is YAOWFUGKNKNSFF-DTLJTZIXSA-N. The full InChI is InChI=1S/C25H37NO3S/c1-8-10-17-24(27)29-25(20(5)6)23(19(3)4)18-22(14-9-2)30(28,26-7)21-15-12-11-13-16-21/h8-9,11-13,15-16,18-20,23,25H,1-2,10,14,17H2,3-7H3/b22-18+/t23-,25-,30?/m0/s1.
What are the key properties of [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate?
[(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate has a molecular weight of 431.64 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5E)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylnona-5,8-dien-3-yl] pent-4-enoate is sourced from PubChem (CID 15942431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).