7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid

C16H26O3S — CID 54122034

IUPAC7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
SMILESCC=CSCC[C@@H]1COC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C16H26O3S/c1-2-10-20-11-9-15-13-19-12-14(15)7-5-3-4-6-8-16(17)18/h2-3,5,10,14-15H,4,6-9,11-13H2,1H3,(H,17,18)/t14-,15+/m0/s1
InChIKeyNOJSCRITCCRTPC-LSDHHAIUSA-N
MW298.45 g/mol
LogP4.11
Rot. Bonds10

About 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid

7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid (PubChem CID 54122034) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
PubChem CID54122034
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
SMILESCC=CSCC[C@@H]1COC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C16H26O3S/c1-2-10-20-11-9-15-13-19-12-14(15)7-5-3-4-6-8-16(17)18/h2-3,5,10,14-15H,4,6-9,11-13H2,1H3,(H,17,18)/t14-,15+/m0/s1
InChIKeyNOJSCRITCCRTPC-LSDHHAIUSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.11
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'}

Analyze 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
7-[4-[[(E)-oct-2-enyl]sulfanylmethyl]oxolan-3-yl]heptanoic acid
CID 20280689
3-Hydroxypropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21701035
ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate
CID 22034318
7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)thiolan-3-yl]hept-5-enoic acid
CID 53642128
7-[(3R,4R)-4-(cyclopentylmethoxymethyl)thiolan-3-yl]hept-5-enoic acid
CID 53649452
7-[(3R,4R)-4-(propylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 53676470
7-[(3R,4R)-4-(hexylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 53694895
7-[(3S,4R)-4-(hexylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 53694896
7-[(3R,4S)-4-[2-(cyclohexylmethylsulfanyl)ethyl]oxolan-3-yl]hept-5-enoic acid
CID 53710013
7-[(3R,4S)-4-formylthiolan-3-yl]hept-5-enoic acid
CID 53791243
7-[(3R,4R)-4-formylthiolan-3-yl]hept-5-enoic acid
CID 53791244

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid (CID 54122034) is 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid is CC=CSCC[C@@H]1COC[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The InChIKey is NOJSCRITCCRTPC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H26O3S/c1-2-10-20-11-9-15-13-19-12-14(15)7-5-3-4-6-8-16(17)18/h2-3,5,10,14-15H,4,6-9,11-13H2,1H3,(H,17,18)/t14-,15+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid has a molecular weight of 298.45 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 54122034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).