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

C23H30O3 — CID 57211571

IUPAC7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-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]1C=CC(O)c1ccccc1
InChIInChI=1S/C23H30O3/c24-22(17-8-4-3-5-9-17)15-14-21-19-13-12-18(16-19)20(21)10-6-1-2-7-11-23(25)26/h1,3-6,8-9,14-15,18-22,24H,2,7,10-13,16H2,(H,25,26)/t18-,19+,20-,21+,22?/m1/s1
InChIKeyADOAYMGABMBHPR-VAIUHQNPSA-N
MW354.49 g/mol
LogP5.14
Rot. Bonds9

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

7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 57211571) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID57211571
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-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]1C=CC(O)c1ccccc1
InChIInChI=1S/C23H30O3/c24-22(17-8-4-3-5-9-17)15-14-21-19-13-12-18(16-19)20(21)10-6-1-2-7-11-23(25)26/h1,3-6,8-9,14-15,18-22,24H,2,7,10-13,16H2,(H,25,26)/t18-,19+,20-,21+,22?/m1/s1
InChIKeyADOAYMGABMBHPR-VAIUHQNPSA-N
XLogP5.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.14
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

(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-[(E)-3-hydroxy-3-phenylprop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88680042
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57272710
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 57211571) is 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-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]1C=CC(O)c1ccccc1.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is ADOAYMGABMBHPR-VAIUHQNPSA-N. The full InChI is InChI=1S/C23H30O3/c24-22(17-8-4-3-5-9-17)15-14-21-19-13-12-18(16-19)20(21)10-6-1-2-7-11-23(25)26/h1,3-6,8-9,14-15,18-22,24H,2,7,10-13,16H2,(H,25,26)/t18-,19+,20-,21+,22?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 57211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).