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

C25H32O5 — CID 11486742

IUPAC[3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
SMILESC=C(C)[C@@H]1CCC(C=O)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIInChI=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
InChIKeySMXSQWKCFIOFGN-HMTLIYDFSA-N
MW412.53 g/mol
LogP5.46
Rot. Bonds9

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 CID11486742
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
SMILESC=C(C)[C@@H]1CCC(C=O)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIInChI=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
InChIKeySMXSQWKCFIOFGN-HMTLIYDFSA-N
XLogP5.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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).