methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C23H34O3 — CID 146580224

About methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 146580224) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

• Compound Name: methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• PubChem CID: 146580224
• Molecular Formula: C23H34O3
• Molecular Weight: 358.52 g/mol
• Exact Mass: 358.25
• IUPAC Name: methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• SMILES: CC#CCC(C)[C@H](O)/C=C/[C@H]1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@@H]21
• InChI: InChI=1S/C23H34O3/c1-4-5-8-17(2)22(24)14-13-19-11-12-20-15-18(16-21(19)20)9-6-7-10-23(25)26-3/h9,13-14,17,19-22,24H,6-8,10-12,15-16H2,1-3H3/b14-13+,18-9+/t17?,19-,20-,21-,22-/m1/s1
• InChIKey: KFZSJIFSHFBXBQ-KFGFAOFGSA-N
• XLogP: 4.66
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The IUPAC name of methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 146580224) is methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

What is the SMILES notation for methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The canonical SMILES for methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CC#CCC(C)[C@H](O)/C=C/[C@H]1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@@H]21.

What is the InChIKey of methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The InChIKey is KFZSJIFSHFBXBQ-KFGFAOFGSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-5-8-17(2)22(24)14-13-19-11-12-20-15-18(16-21(19)20)9-6-7-10-23(25)26-3/h9,13-14,17,19-22,24H,6-8,10-12,15-16H2,1-3H3/b14-13+,18-9+/t17?,19-,20-,21-,22-/m1/s1.

What are the key properties of methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 358.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 146580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).