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

C22H35NO3S — CID 88766525

IUPACO-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=S)NC
InChIInChI=1S/C22H35NO3S/c1-3-4-8-11-19(24)15-13-18-14-16-21(25)20(18)12-9-6-5-7-10-17-26-22(27)23-2/h6,9,13-16,18-20,24H,3-5,7-8,10-12,17H2,1-2H3,(H,23,27)/b9-6-,15-13+/t18-,19-,20+/m0/s1
InChIKeySCPPSMCKDXFJAD-SJYHUYHPSA-N
MW393.59 g/mol
LogP4.49
Rot. Bonds13

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

O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate (PubChem CID 88766525) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-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-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
PubChem CID88766525
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC NameO-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=S)NC
InChIInChI=1S/C22H35NO3S/c1-3-4-8-11-19(24)15-13-18-14-16-21(25)20(18)12-9-6-5-7-10-17-26-22(27)23-2/h6,9,13-16,18-20,24H,3-5,7-8,10-12,17H2,1-2H3,(H,23,27)/b9-6-,15-13+/t18-,19-,20+/m0/s1
InChIKeySCPPSMCKDXFJAD-SJYHUYHPSA-N
XLogP4.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 54.49
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-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
CID 88765024
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
(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
O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate
CID 57142513
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
[(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
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57100557
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(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-hydroxyoct-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-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate (CID 88766525) is O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-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-hydroxyoct-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-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate is CCCCC[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-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate?
The InChIKey is SCPPSMCKDXFJAD-SJYHUYHPSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-3-4-8-11-19(24)15-13-18-14-16-21(25)20(18)12-9-6-5-7-10-17-26-22(27)23-2/h6,9,13-16,18-20,24H,3-5,7-8,10-12,17H2,1-2H3,(H,23,27)/b9-6-,15-13+/t18-,19-,20+/m0/s1.
What are the key properties of O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate?
O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate has a molecular weight of 393.59 g/mol, XLogP of 4.49, 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-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate is sourced from PubChem (CID 88766525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).