(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

C17H26O4S — CID 88677570

IUPAC(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
SMILESCCCSC[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/C17H26O4S/c1-2-9-22-10-12-11(7-5-3-4-6-8-13(18)19)14-16-17(21-16)15(12)20-14/h3,5,11-12,14-17H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t11-,12+,14+,15-,16+,17-/m1/s1
InChIKeyXKRGMRIHZKTHAQ-JBSKFQNUSA-N
MW326.46 g/mol
LogP3.11
Rot. Bonds10

About (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

(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 (PubChem CID 88677570) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88677570
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(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
SMILESCCCSC[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/C17H26O4S/c1-2-9-22-10-12-11(7-5-3-4-6-8-13(18)19)14-16-17(21-16)15(12)20-14/h3,5,11-12,14-17H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t11-,12+,14+,15-,16+,17-/m1/s1
InChIKeyXKRGMRIHZKTHAQ-JBSKFQNUSA-N
XLogP3.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.11
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-[(1R,2R,4S,5S,6R,7S)-7-(propylsulfanylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid with MolForge

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Related Compounds

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-[(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,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
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-[(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
(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,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482108
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(4-benzylsulfanylbutyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88678543
(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352694
(Z)-7-[(2R,3R,4S)-3-(hexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353120
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCSC[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-[(1R,2R,4S,5S,6R,7S)-7-(propylsulfanylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The InChIKey is XKRGMRIHZKTHAQ-JBSKFQNUSA-N. The full InChI is InChI=1S/C17H26O4S/c1-2-9-22-10-12-11(7-5-3-4-6-8-13(18)19)14-16-17(21-16)15(12)20-14/h3,5,11-12,14-17H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t11-,12+,14+,15-,16+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 326.46 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).