(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

C20H32O3S2 — CID 59915114

About (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (PubChem CID 59915114) has the molecular formula C20H32O3S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
• PubChem CID: 59915114
• Molecular Formula: C20H32O3S2
• Molecular Weight: 384.61 g/mol
• Exact Mass: 384.18
• IUPAC Name: (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
• SMILES: CCCCC[C@H](O)/C=C/C1S[C@@H]2C[C@@H](S2)[C@@H]1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H32O3S2/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17?,18+,20-/m0/s1
• InChIKey: VQUANPGKQABZIH-JTHVFWSYSA-N
• XLogP: 5.25
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (CID 59915114) is (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/C1S[C@@H]2C[C@@H](S2)[C@@H]1C/C=C\CCCC(=O)O.

What is the InChIKey of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?

The InChIKey is VQUANPGKQABZIH-JTHVFWSYSA-N. The full InChI is InChI=1S/C20H32O3S2/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17?,18+,20-/m0/s1.

What are the key properties of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?

(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid has a molecular weight of 384.61 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is sourced from PubChem (CID 59915114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).