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

C25H36O3 — CID 57158350

IUPAC7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCC(c1ccccc1)C(O)CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C25H36O3/c1-18(19-9-5-4-6-10-19)24(26)16-15-23-21-14-13-20(17-21)22(23)11-7-2-3-8-12-25(27)28/h2,4-7,9-10,18,20-24,26H,3,8,11-17H2,1H3,(H,27,28)/t18?,20-,21+,22-,23+,24?/m1/s1
InChIKeyXUQJTMITKHTKDK-NWKGRHEGSA-N
MW384.56 g/mol
LogP5.79
Rot. Bonds11

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

7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 57158350) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID57158350
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCC(c1ccccc1)C(O)CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C25H36O3/c1-18(19-9-5-4-6-10-19)24(26)16-15-23-21-14-13-20(17-21)22(23)11-7-2-3-8-12-25(27)28/h2,4-7,9-10,18,20-24,26H,3,8,11-17H2,1H3,(H,27,28)/t18?,20-,21+,22-,23+,24?/m1/s1
InChIKeyXUQJTMITKHTKDK-NWKGRHEGSA-N
XLogP5.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
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

7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479446
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
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-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
7-[(1S,2R,4S,5R,6S,7R)-7-(3-hydroxy-3-phenylpropyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 57324266
(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,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 57158350) is 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is CC(c1ccccc1)C(O)CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is XUQJTMITKHTKDK-NWKGRHEGSA-N. The full InChI is InChI=1S/C25H36O3/c1-18(19-9-5-4-6-10-19)24(26)16-15-23-21-14-13-20(17-21)22(23)11-7-2-3-8-12-25(27)28/h2,4-7,9-10,18,20-24,26H,3,8,11-17H2,1H3,(H,27,28)/t18?,20-,21+,22-,23+,24?/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 384.56 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 57158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).