O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate

C23H37NO3S — CID 88765024

IUPACO-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
SMILESCCCCC(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=S)NC
InChIInChI=1S/C23H37NO3S/c1-4-5-11-18(2)21(25)15-13-19-14-16-22(26)20(19)12-9-7-6-8-10-17-27-23(28)24-3/h7,9,13-16,18-21,25H,4-6,8,10-12,17H2,1-3H3,(H,24,28)/b9-7-,15-13+/t18?,19-,20+,21+/m0/s1
InChIKeyPPEMBDBYWZLSCA-RZDOOQQSSA-N
MW407.62 g/mol
LogP4.74
Rot. Bonds13

About O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate

O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate (PubChem CID 88765024) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
PubChem CID88765024
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC NameO-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
SMILESCCCCC(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=S)NC
InChIInChI=1S/C23H37NO3S/c1-4-5-11-18(2)21(25)15-13-19-14-16-22(26)20(19)12-9-7-6-8-10-17-27-23(28)24-3/h7,9,13-16,18-21,25H,4-6,8,10-12,17H2,1-3H3,(H,24,28)/b9-7-,15-13+/t18?,19-,20+,21+/m0/s1
InChIKeyPPEMBDBYWZLSCA-RZDOOQQSSA-N
XLogP4.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
CID 88766525
[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate
CID 70567401
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
CID 70566671
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70588199
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112

Frequently Asked Questions

What is the IUPAC name of O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate?
The IUPAC name of O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate (CID 88765024) is O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate.
What is the SMILES notation for O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate?
The canonical SMILES for O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate is CCCCC(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=S)NC.
What is the InChIKey of O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate?
The InChIKey is PPEMBDBYWZLSCA-RZDOOQQSSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-4-5-11-18(2)21(25)15-13-19-14-16-22(26)20(19)12-9-7-6-8-10-17-27-23(28)24-3/h7,9,13-16,18-21,25H,4-6,8,10-12,17H2,1-3H3,(H,24,28)/b9-7-,15-13+/t18?,19-,20+,21+/m0/s1.
What are the key properties of O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate?
O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate has a molecular weight of 407.62 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate is sourced from PubChem (CID 88765024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).