(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

C22H26O5 — CID 88680042

IUPAC(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
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](/C=C/C(O)c2ccccc2)[C@@H]2O[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C22H26O5/c23-17(14-8-4-3-5-9-14)13-12-16-15(10-6-1-2-7-11-18(24)25)19-21-22(27-21)20(16)26-19/h1,3-6,8-9,12-13,15-17,19-23H,2,7,10-11H2,(H,24,25)/b6-1-,13-12+/t15-,16+,17?,19+,20-,21-,22+/m0/s1
InChIKeyVDVCUSZAAFMEEC-YKDCFFMXSA-N
MW370.45 g/mol
LogP3.26
Rot. Bonds9

About (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

(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 (PubChem CID 88680042) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88680042
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(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
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](/C=C/C(O)c2ccccc2)[C@@H]2O[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C22H26O5/c23-17(14-8-4-3-5-9-14)13-12-16-15(10-6-1-2-7-11-18(24)25)19-21-22(27-21)20(16)26-19/h1,3-6,8-9,12-13,15-17,19-23H,2,7,10-11H2,(H,24,25)/b6-1-,13-12+/t15-,16+,17?,19+,20-,21-,22+/m0/s1
InChIKeyVDVCUSZAAFMEEC-YKDCFFMXSA-N
XLogP3.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
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-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88676123
7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 75007233
(Z)-7-[(1R,2S,4R,5R,6S,7R)-7-[(E,3S)-3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 23305308
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(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
(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
7-[(2R,3R)-4-hydroxy-3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 140526543
(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
(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
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(2-hydroxyethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677711

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CCC/C=C\C[C@H]1[C@@H](/C=C/C(O)c2ccccc2)[C@@H]2O[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VDVCUSZAAFMEEC-YKDCFFMXSA-N. The full InChI is InChI=1S/C22H26O5/c23-17(14-8-4-3-5-9-14)13-12-16-15(10-6-1-2-7-11-18(24)25)19-21-22(27-21)20(16)26-19/h1,3-6,8-9,12-13,15-17,19-23H,2,7,10-11H2,(H,24,25)/b6-1-,13-12+/t15-,16+,17?,19+,20-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.45 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88680042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).