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

C24H34O2S — CID 54028185

IUPAC7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-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]1CCCCSc1ccccc1
InChIInChI=1S/C24H34O2S/c25-24(26)14-7-2-1-6-12-22-19-15-16-20(18-19)23(22)13-8-9-17-27-21-10-4-3-5-11-21/h1,3-6,10-11,19-20,22-23H,2,7-9,12-18H2,(H,25,26)/t19-,20+,22-,23+/m0/s1
InChIKeyLDRVCOQVMODISW-PABCKOPISA-N
MW386.60 g/mol
LogP6.81
Rot. Bonds12

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

7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 54028185) has the molecular formula C24H34O2S and a molecular weight of 386.60 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID54028185
Molecular FormulaC24H34O2S
Molecular Weight386.60 g/mol
Exact Mass386.23
IUPAC Name7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-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]1CCCCSc1ccccc1
InChIInChI=1S/C24H34O2S/c25-24(26)14-7-2-1-6-12-22-19-15-16-20(18-19)23(22)13-8-9-17-27-21-10-4-3-5-11-21/h1,3-6,10-11,19-20,22-23H,2,7-9,12-18H2,(H,25,26)/t19-,20+,22-,23+/m0/s1
InChIKeyLDRVCOQVMODISW-PABCKOPISA-N
XLogP6.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.81
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'}

Analyze 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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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,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(2-phenylsulfanylethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677441
7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54418401
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
11-phenylsulfanylundecanoic acid
CID 4109674

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 54028185) is 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-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]1CCCCSc1ccccc1.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is LDRVCOQVMODISW-PABCKOPISA-N. The full InChI is InChI=1S/C24H34O2S/c25-24(26)14-7-2-1-6-12-22-19-15-16-20(18-19)23(22)13-8-9-17-27-21-10-4-3-5-11-21/h1,3-6,10-11,19-20,22-23H,2,7-9,12-18H2,(H,25,26)/t19-,20+,22-,23+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 386.60 g/mol, XLogP of 6.81, 12 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-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54028185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).