[3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate

C25H32O5 — CID 11486742

About [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate

[3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate (PubChem CID 11486742) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
• PubChem CID: 11486742
• Molecular Formula: C25H32O5
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.22
• IUPAC Name: [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
• SMILES: C=C(C)[C@@H]1CCC(C=O)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
• InChI: InChI=1S/C25H32O5/c1-6-7-8-9-19-13-23(29-17(4)27)25(24(14-19)30-18(5)28)22-12-20(15-26)10-11-21(22)16(2)3/h12-15,21-22H,2,6-11H2,1,3-5H3/t21-,22?/m0/s1
• InChIKey: SMXSQWKCFIOFGN-HMTLIYDFSA-N
• XLogP: 5.46
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate?

The IUPAC name of [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate (CID 11486742) is [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate.

What is the SMILES notation for [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate?

The canonical SMILES for [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate is C=C(C)[C@@H]1CCC(C=O)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O.

What is the InChIKey of [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate?

The InChIKey is SMXSQWKCFIOFGN-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H32O5/c1-6-7-8-9-19-13-23(29-17(4)27)25(24(14-19)30-18(5)28)22-12-20(15-26)10-11-21(22)16(2)3/h12-15,21-22H,2,6-11H2,1,3-5H3/t21-,22?/m0/s1.

What are the key properties of [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate?

[3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate has a molecular weight of 412.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate is sourced from PubChem (CID 11486742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).