(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

C23H34O5 — CID 23305308

IUPAC(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
SMILESCC1([C@@H](O)/C=C/[C@@H]2[C@H](C/C=C\CCCC(=O)O)[C@H]3O[C@H]2[C@@H]2O[C@@H]23)CCCCC1
InChIInChI=1S/C23H34O5/c1-23(13-7-4-8-14-23)17(24)12-11-16-15(9-5-2-3-6-10-18(25)26)19-21-22(28-21)20(16)27-19/h2,5,11-12,15-17,19-22,24H,3-4,6-10,13-14H2,1H3,(H,25,26)/b5-2-,12-11+/t15-,16+,17-,19+,20+,21+,22-/m0/s1
InChIKeyCWFUJHUAQKPVLZ-AUTKPTKFSA-N
MW390.52 g/mol
LogP3.86
Rot. Bonds9

About (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

(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 (PubChem CID 23305308) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23305308
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(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
SMILESCC1([C@@H](O)/C=C/[C@@H]2[C@H](C/C=C\CCCC(=O)O)[C@H]3O[C@H]2[C@@H]2O[C@@H]23)CCCCC1
InChIInChI=1S/C23H34O5/c1-23(13-7-4-8-14-23)17(24)12-11-16-15(9-5-2-3-6-10-18(25)26)19-21-22(28-21)20(16)27-19/h2,5,11-12,15-17,19-22,24H,3-4,6-10,13-14H2,1H3,(H,25,26)/b5-2-,12-11+/t15-,16+,17-,19+,20+,21+,22-/m0/s1
InChIKeyCWFUJHUAQKPVLZ-AUTKPTKFSA-N
XLogP3.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.86
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'}

Analyze (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 with MolForge

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Related Compounds

7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54296282
(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
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-[(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-[(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-[(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
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
(Z)-7-[(1S,2R,4S,5R,6S,7S)-7-(propoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677558
(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
CID 134883771
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfanylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 54561341
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1([C@@H](O)/C=C/[C@@H]2[C@H](C/C=C\CCCC(=O)O)[C@H]3O[C@H]2[C@@H]2O[C@@H]23)CCCCC1.
What is the InChIKey of (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?
The InChIKey is CWFUJHUAQKPVLZ-AUTKPTKFSA-N. The full InChI is InChI=1S/C23H34O5/c1-23(13-7-4-8-14-23)17(24)12-11-16-15(9-5-2-3-6-10-18(25)26)19-21-22(28-21)20(16)27-19/h2,5,11-12,15-17,19-22,24H,3-4,6-10,13-14H2,1H3,(H,25,26)/b5-2-,12-11+/t15-,16+,17-,19+,20+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23305308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).