(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C21H34O3S — CID 70468629

About (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70468629) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• PubChem CID: 70468629
• Molecular Formula: C21H34O3S
• Molecular Weight: 366.57 g/mol
• Exact Mass: 366.22
• IUPAC Name: (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• SMILES: CCCCCC(O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1S2
• InChI: InChI=1S/C21H34O3S/c1-2-3-6-9-16(22)12-13-18-17(19-14-15-20(18)25-19)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18+,19-,20+/m0/s1
• InChIKey: DHASVEHOIJARCR-BDQNUUSFSA-N
• XLogP: 5.20
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70468629) is (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1S2.

What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The InChIKey is DHASVEHOIJARCR-BDQNUUSFSA-N. The full InChI is InChI=1S/C21H34O3S/c1-2-3-6-9-16(22)12-13-18-17(19-14-15-20(18)25-19)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18+,19-,20+/m0/s1.

What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 366.57 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70468629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).