(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C22H30O2S — CID 70428471

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](C2)[C@H]1CSCc1ccccc1
InChIInChI=1S/C22H30O2S/c23-22(24)11-7-2-1-6-10-20-18-12-13-19(14-18)21(20)16-25-15-17-8-4-3-5-9-17/h1,3-6,8-9,18-21H,2,7,10-16H2,(H,23,24)/b6-1-/t18-,19+,20-,21+/m0/s1
InChIKeySJLRCZIRMCWLHG-RKJGUKDRSA-N
MW358.55 g/mol
LogP5.78
Rot. Bonds10

About (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70428471) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70428471
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](C2)[C@H]1CSCc1ccccc1
InChIInChI=1S/C22H30O2S/c23-22(24)11-7-2-1-6-10-20-18-12-13-19(14-18)21(20)16-25-15-17-8-4-3-5-9-17/h1,3-6,8-9,18-21H,2,7,10-16H2,(H,23,24)/b6-1-/t18-,19+,20-,21+/m0/s1
InChIKeySJLRCZIRMCWLHG-RKJGUKDRSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54418401
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(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
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,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(4-benzylsulfanylbutyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88678543
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70428471) is (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](C2)[C@H]1CSCc1ccccc1.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is SJLRCZIRMCWLHG-RKJGUKDRSA-N. The full InChI is InChI=1S/C22H30O2S/c23-22(24)11-7-2-1-6-10-20-18-12-13-19(14-18)21(20)16-25-15-17-8-4-3-5-9-17/h1,3-6,8-9,18-21H,2,7,10-16H2,(H,23,24)/b6-1-/t18-,19+,20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 358.55 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70428471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).