(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid

C19H26O3S — CID 70486962

IUPAC(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@H]1CCSc1ccccc1
InChIInChI=1S/C19H26O3S/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h1,3-6,9-10,16-17H,2,7-8,11-15H2,(H,20,21)/b4-1-/t16-,17+/m0/s1
InChIKeyQBDKVDHZXGLWJG-MDUYCRKYSA-N
MW334.48 g/mol
LogP4.63
Rot. Bonds10

About (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid (PubChem CID 70486962) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
PubChem CID70486962
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@H]1CCSc1ccccc1
InChIInChI=1S/C19H26O3S/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h1,3-6,9-10,16-17H,2,7-8,11-15H2,(H,20,21)/b4-1-/t16-,17+/m0/s1
InChIKeyQBDKVDHZXGLWJG-MDUYCRKYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
CID 70399564
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 88704163
(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70400218
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22970239
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
11-phenylsulfanylundecanoic acid
CID 4109674

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid (CID 70486962) is (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1COC[C@H]1CCSc1ccccc1.
What is the InChIKey of (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The InChIKey is QBDKVDHZXGLWJG-MDUYCRKYSA-N. The full InChI is InChI=1S/C19H26O3S/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h1,3-6,9-10,16-17H,2,7-8,11-15H2,(H,20,21)/b4-1-/t16-,17+/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid has a molecular weight of 334.48 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70486962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).