4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one

C25H34O4 — CID 54733285

IUPAC4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one
SMILESCOc1c(O)c(C)c(C/C=C(\C)CCCCCCCCc2ccccc2)oc1=O
InChIInChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+
InChIKeyHDTIRSDZUHKVQB-HTXNQAPBSA-N
MW398.54 g/mol
LogP6.12
Rot. Bonds12

About 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one

4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one (PubChem CID 54733285) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one
PubChem CID54733285
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one
SMILESCOc1c(O)c(C)c(C/C=C(\C)CCCCCCCCc2ccccc2)oc1=O
InChIInChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+
InChIKeyHDTIRSDZUHKVQB-HTXNQAPBSA-N
XLogP6.12
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one (CID 54733285) is 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one is COc1c(O)c(C)c(C/C=C(\C)CCCCCCCCc2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one?
The InChIKey is HDTIRSDZUHKVQB-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+.
What are the key properties of 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one?
4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one has a molecular weight of 398.54 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one is sourced from PubChem (CID 54733285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).