3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one

C27H36O6 — CID 155555927

IUPAC3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)c(=O)o2)cc1
InChIInChI=1S/C27H36O6/c1-18(7-6-8-19(2)10-16-25(29)27(3,4)31)9-15-22-23(28)17-24(33-26(22)30)20-11-13-21(32-5)14-12-20/h8-9,11-14,17,25,28-29,31H,6-7,10,15-16H2,1-5H3/b18-9+,19-8+
InChIKeyMGSYRNYGQKPWRZ-JRCNGKPYSA-N
MW456.58 g/mol
LogP5.15
Rot. Bonds11

About 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one

3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one (PubChem CID 155555927) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
PubChem CID155555927
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)c(=O)o2)cc1
InChIInChI=1S/C27H36O6/c1-18(7-6-8-19(2)10-16-25(29)27(3,4)31)9-15-22-23(28)17-24(33-26(22)30)20-11-13-21(32-5)14-12-20/h8-9,11-14,17,25,28-29,31H,6-7,10,15-16H2,1-5H3/b18-9+,19-8+
InChIKeyMGSYRNYGQKPWRZ-JRCNGKPYSA-N
XLogP5.15
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
The IUPAC name of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one (CID 155555927) is 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one.
What is the SMILES notation for 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
The canonical SMILES for 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one is COc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)c(=O)o2)cc1.
What is the InChIKey of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
The InChIKey is MGSYRNYGQKPWRZ-JRCNGKPYSA-N. The full InChI is InChI=1S/C27H36O6/c1-18(7-6-8-19(2)10-16-25(29)27(3,4)31)9-15-22-23(28)17-24(33-26(22)30)20-11-13-21(32-5)14-12-20/h8-9,11-14,17,25,28-29,31H,6-7,10,15-16H2,1-5H3/b18-9+,19-8+.
What are the key properties of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one has a molecular weight of 456.58 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one is sourced from PubChem (CID 155555927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).