methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

C22H36O5 — CID 57063840

About methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (PubChem CID 57063840) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
• PubChem CID: 57063840
• Molecular Formula: C22H36O5
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.26
• IUPAC Name: methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
• SMILES: COC(=O)CCCC[C@@H]1C[C@@H]2[C@@H](C=C[C@@H](O)CCC=C(C)C)[C@H](O)C[C@@H]2O1
• InChI: InChI=1S/C22H36O5/c1-15(2)7-6-8-16(23)11-12-18-19-13-17(27-21(19)14-20(18)24)9-4-5-10-22(25)26-3/h7,11-12,16-21,23-24H,4-6,8-10,13-14H2,1-3H3/t16-,17+,18+,19+,20+,21-/m0/s1
• InChIKey: GOBZYUCTVFXJNQ-PZAQWVNCSA-N
• XLogP: 3.54
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

The IUPAC name of methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (CID 57063840) is methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

What is the SMILES notation for methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

The canonical SMILES for methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is COC(=O)CCCC[C@@H]1C[C@@H]2[C@@H](C=C[C@@H](O)CCC=C(C)C)[C@H](O)C[C@@H]2O1.

What is the InChIKey of methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

The InChIKey is GOBZYUCTVFXJNQ-PZAQWVNCSA-N. The full InChI is InChI=1S/C22H36O5/c1-15(2)7-6-8-16(23)11-12-18-19-13-17(27-21(19)14-20(18)24)9-4-5-10-22(25)26-3/h7,11-12,16-21,23-24H,4-6,8-10,13-14H2,1-3H3/t16-,17+,18+,19+,20+,21-/m0/s1.

What are the key properties of methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate has a molecular weight of 380.53 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is sourced from PubChem (CID 57063840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).