7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C29H40O2S — CID 54418401

IUPAC7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CSCCCCC#CCCc1ccccc1
InChIInChI=1S/C29H40O2S/c30-29(31)18-12-5-4-11-17-27-25-19-20-26(22-25)28(27)23-32-21-13-6-2-1-3-8-14-24-15-9-7-10-16-24/h4,7,9-11,15-16,25-28H,2,5-6,8,12-14,17-23H2,(H,30,31)/t25-,26+,27-,28+/m0/s1
InChIKeyVZBRZXUYVRFGNE-ZVBOOHQUSA-N
MW452.70 g/mol
LogP7.39
Rot. Bonds14

About 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 54418401) has the molecular formula C29H40O2S and a molecular weight of 452.70 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID54418401
Molecular FormulaC29H40O2S
Molecular Weight452.70 g/mol
Exact Mass452.27
IUPAC Name7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CSCCCCC#CCCc1ccccc1
InChIInChI=1S/C29H40O2S/c30-29(31)18-12-5-4-11-17-27-25-19-20-26(22-25)28(27)23-32-21-13-6-2-1-3-8-14-24-15-9-7-10-16-24/h4,7,9-11,15-16,25-28H,2,5-6,8,12-14,17-23H2,(H,30,31)/t25-,26+,27-,28+/m0/s1
InChIKeyVZBRZXUYVRFGNE-ZVBOOHQUSA-N
XLogP7.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 57.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3S,4S)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54527828
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(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,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
(Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 88661966
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
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-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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 54418401) is 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CSCCCCC#CCCc1ccccc1.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is VZBRZXUYVRFGNE-ZVBOOHQUSA-N. The full InChI is InChI=1S/C29H40O2S/c30-29(31)18-12-5-4-11-17-27-25-19-20-26(22-25)28(27)23-32-21-13-6-2-1-3-8-14-24-15-9-7-10-16-24/h4,7,9-11,15-16,25-28H,2,5-6,8,12-14,17-23H2,(H,30,31)/t25-,26+,27-,28+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 452.70 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54418401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).