4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid

C22H36O4S — CID 18598397

IUPAC4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid
SMILESCCCCC(C)(C)C(=O)/C=C/[C@H]1[C@@H](CCSCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H36O4S/c1-4-5-13-22(2,3)20(23)11-8-16-17(19-10-9-18(16)26-19)12-15-27-14-6-7-21(24)25/h8,11,16-19H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+/m0/s1
InChIKeyPPCOLFRMIGITAV-VTKYHGCRSA-N
MW396.59 g/mol
LogP5.11
Rot. Bonds13

About 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid

4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid (PubChem CID 18598397) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid
PubChem CID18598397
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Name4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid
SMILESCCCCC(C)(C)C(=O)/C=C/[C@H]1[C@@H](CCSCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H36O4S/c1-4-5-13-22(2,3)20(23)11-8-16-17(19-10-9-18(16)26-19)12-15-27-14-6-7-21(24)25/h8,11,16-19H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+/m0/s1
InChIKeyPPCOLFRMIGITAV-VTKYHGCRSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid with MolForge

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Related Compounds

3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
CID 54253501
(Z)-7-[(1R,2R,3S,4S)-3-(2-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469726
5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153
7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 54531478
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 70411460
(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70487268
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645259

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid (CID 18598397) is 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid is CCCCC(C)(C)C(=O)/C=C/[C@H]1[C@@H](CCSCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid?
The InChIKey is PPCOLFRMIGITAV-VTKYHGCRSA-N. The full InChI is InChI=1S/C22H36O4S/c1-4-5-13-22(2,3)20(23)11-8-16-17(19-10-9-18(16)26-19)12-15-27-14-6-7-21(24)25/h8,11,16-19H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+/m0/s1.
What are the key properties of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid?
4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid has a molecular weight of 396.59 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 18598397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).