(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

C29H36O5 — CID 11959403

About (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 11959403) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 11959403
• Molecular Formula: C29H36O5
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.26
• IUPAC Name: (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
• SMILES: CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCc2ccc3ccccc3c2)[C@@H]1O
• InChI: InChI=1S/C29H36O5/c1-29(2)27(33)24(11-5-3-4-6-12-26(31)32)25(28(29)34)18-17-23(30)16-14-20-13-15-21-9-7-8-10-22(21)19-20/h3,5,7-10,13,15,17-19,23-25,28,30,34H,4,6,11-12,14,16H2,1-2H3,(H,31,32)/b5-3-,18-17+/t23-,24+,25+,28-/m0/s1
• InChIKey: GDWCECLNTDRGMC-AMVHKYRHSA-N
• XLogP: 5.09
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (CID 11959403) is (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCc2ccc3ccccc3c2)[C@@H]1O.

What is the InChIKey of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is GDWCECLNTDRGMC-AMVHKYRHSA-N. The full InChI is InChI=1S/C29H36O5/c1-29(2)27(33)24(11-5-3-4-6-12-26(31)32)25(28(29)34)18-17-23(30)16-14-20-13-15-21-9-7-8-10-22(21)19-20/h3,5,7-10,13,15,17-19,23-25,28,30,34H,4,6,11-12,14,16H2,1-2H3,(H,31,32)/b5-3-,18-17+/t23-,24+,25+,28-/m0/s1.

What are the key properties of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 464.60 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 11959403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).