7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid

C19H26O6S — CID 54027589

IUPAC7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC[C@@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C19H26O6S/c1-15-8-10-18(11-9-15)26(22,23)25-14-17-13-24-12-16(17)6-4-2-3-5-7-19(20)21/h2,4,8-11,16-17H,3,5-7,12-14H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyLDHVVBGLPGWAIH-IRXDYDNUSA-N
MW382.48 g/mol
LogP3.16
Rot. Bonds10

About 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid

7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid (PubChem CID 54027589) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
PubChem CID54027589
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC[C@@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C19H26O6S/c1-15-8-10-18(11-9-15)26(22,23)25-14-17-13-24-12-16(17)6-4-2-3-5-7-19(20)21/h2,4,8-11,16-17H,3,5-7,12-14H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyLDHVVBGLPGWAIH-IRXDYDNUSA-N
XLogP3.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid (CID 54027589) is 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid is Cc1ccc(S(=O)(=O)OC[C@@H]2COC[C@@H]2CC=CCCCC(=O)O)cc1.
What is the InChIKey of 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
The InChIKey is LDHVVBGLPGWAIH-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26O6S/c1-15-8-10-18(11-9-15)26(22,23)25-14-17-13-24-12-16(17)6-4-2-3-5-7-19(20)21/h2,4,8-11,16-17H,3,5-7,12-14H2,1H3,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid has a molecular weight of 382.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 54027589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).