(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H32O3S — CID 70510508

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H](CCCCSc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H32O3S/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)26-22)13-8-9-17-27-18-10-4-3-5-11-18/h1,3-6,10-11,19-22H,2,7-9,12-17H2,(H,24,25)/b6-1-/t19-,20+,21-,22+/m1/s1
InChIKeyCUHYNUDWBRFZDV-ZQGYEFITSA-N
MW388.57 g/mol
LogP5.94
Rot. Bonds12

About (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70510508) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70510508
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H](CCCCSc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H32O3S/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)26-22)13-8-9-17-27-18-10-4-3-5-11-18/h1,3-6,10-11,19-22H,2,7-9,12-17H2,(H,24,25)/b6-1-/t19-,20+,21-,22+/m1/s1
InChIKeyCUHYNUDWBRFZDV-ZQGYEFITSA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.94
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70510508) is (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@H](CCCCSc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is CUHYNUDWBRFZDV-ZQGYEFITSA-N. The full InChI is InChI=1S/C23H32O3S/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)26-22)13-8-9-17-27-18-10-4-3-5-11-18/h1,3-6,10-11,19-22H,2,7-9,12-17H2,(H,24,25)/b6-1-/t19-,20+,21-,22+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 388.57 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70510508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).