(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

C17H26O5 — CID 88677558

IUPAC(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
SMILESCCCOC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C17H26O5/c1-2-9-20-10-12-11(7-5-3-4-6-8-13(18)19)14-16-17(22-16)15(12)21-14/h3,5,11-12,14-17H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t11-,12+,14+,15-,16-,17+/m0/s1
InChIKeyJXBHTVPCBOUHLI-WDGFKDIGSA-N
MW310.39 g/mol
LogP2.39
Rot. Bonds10

About (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

(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 (PubChem CID 88677558) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88677558
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(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
SMILESCCCOC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C17H26O5/c1-2-9-20-10-12-11(7-5-3-4-6-8-13(18)19)14-16-17(22-16)15(12)21-14/h3,5,11-12,14-17H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t11-,12+,14+,15-,16-,17+/m0/s1
InChIKeyJXBHTVPCBOUHLI-WDGFKDIGSA-N
XLogP2.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-[(1S,2R,4S,5R,6S,7S)-7-(propoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,4S,5S,6R,7S)-7-(propylsulfanylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677570
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(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-[(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
7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 54476763
(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,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463
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
7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54147344
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-phenylsulfanylethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677441
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12.
What is the InChIKey of (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?
The InChIKey is JXBHTVPCBOUHLI-WDGFKDIGSA-N. The full InChI is InChI=1S/C17H26O5/c1-2-9-20-10-12-11(7-5-3-4-6-8-13(18)19)14-16-17(22-16)15(12)21-14/h3,5,11-12,14-17H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t11-,12+,14+,15-,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.39 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88677558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).