7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

C16H24O5S — CID 54476763

IUPAC7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
SMILESCCS(=O)C[C@@H]1[C@H](CC=CCCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C16H24O5S/c1-2-22(19)9-11-10(7-5-3-4-6-8-12(17)18)13-15-16(21-15)14(11)20-13/h3,5,10-11,13-16H,2,4,6-9H2,1H3,(H,17,18)/t10-,11+,13+,14-,15-,16+,22?/m0/s1
InChIKeyXMCZRIKIXXVMFX-VWQUBLMTSA-N
MW328.43 g/mol
LogP1.74
Rot. Bonds9

About 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid (PubChem CID 54476763) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
PubChem CID54476763
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
SMILESCCS(=O)C[C@@H]1[C@H](CC=CCCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C16H24O5S/c1-2-22(19)9-11-10(7-5-3-4-6-8-12(17)18)13-15-16(21-15)14(11)20-13/h3,5,10-11,13-16H,2,4,6-9H2,1H3,(H,17,18)/t10-,11+,13+,14-,15-,16+,22?/m0/s1
InChIKeyXMCZRIKIXXVMFX-VWQUBLMTSA-N
XLogP1.74
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.74
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'}

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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,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,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,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-[(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-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
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
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid is CCS(=O)C[C@@H]1[C@H](CC=CCCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12.
What is the InChIKey of 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The InChIKey is XMCZRIKIXXVMFX-VWQUBLMTSA-N. The full InChI is InChI=1S/C16H24O5S/c1-2-22(19)9-11-10(7-5-3-4-6-8-12(17)18)13-15-16(21-15)14(11)20-13/h3,5,10-11,13-16H,2,4,6-9H2,1H3,(H,17,18)/t10-,11+,13+,14-,15-,16+,22?/m0/s1.
What are the key properties of 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid has a molecular weight of 328.43 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 54476763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).