7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C32H51ClO6 — CID 56998868

About 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 56998868) has the molecular formula C32H51ClO6 and a molecular weight of 567.21 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 56998868
• Molecular Formula: C32H51ClO6
• Molecular Weight: 567.21 g/mol
• Exact Mass: 566.34
• IUPAC Name: 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: CC(C)=CCC(C)C(C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H51ClO6/c1-23(2)16-17-24(3)28(38-31-14-8-10-20-36-31)19-18-26-25(12-6-4-5-7-13-30(34)35)27(33)22-29(26)39-32-15-9-11-21-37-32/h4,6,16,18-19,24-29,31-32H,5,7-15,17,20-22H2,1-3H3,(H,34,35)/t24?,25-,26-,27-,28?,29-,31?,32?/m1/s1
• InChIKey: JPMSSVOTYYQGFD-NSWWVZQRSA-N
• XLogP: 7.80
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.21
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 56998868) is 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CC(C)=CCC(C)C(C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is JPMSSVOTYYQGFD-NSWWVZQRSA-N. The full InChI is InChI=1S/C32H51ClO6/c1-23(2)16-17-24(3)28(38-31-14-8-10-20-36-31)19-18-26-25(12-6-4-5-7-13-30(34)35)27(33)22-29(26)39-32-15-9-11-21-37-32/h4,6,16,18-19,24-29,31-32H,5,7-15,17,20-22H2,1-3H3,(H,34,35)/t24?,25-,26-,27-,28?,29-,31?,32?/m1/s1.

What are the key properties of 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 567.21 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 56998868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).