(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

C25H26O4 — CID 155523923

IUPAC(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESC=C(C)/C=C/CC1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1
InChIInChI=1S/C25H26O4/c1-16(2)5-4-13-25(3)14-12-20-22(29-25)11-10-19-21(27)15-23(28-24(19)20)17-6-8-18(26)9-7-17/h4-11,23,26H,1,12-15H2,2-3H3/b5-4+/t23-,25?/m0/s1
InChIKeyJLJVIEXZXKXNAZ-PYVDDPDWSA-N
MW390.48 g/mol
LogP5.70
Rot. Bonds4

About (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (PubChem CID 155523923) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID155523923
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESC=C(C)/C=C/CC1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1
InChIInChI=1S/C25H26O4/c1-16(2)5-4-13-25(3)14-12-20-22(29-25)11-10-19-21(27)15-23(28-24(19)20)17-6-8-18(26)9-7-17/h4-11,23,26H,1,12-15H2,2-3H3/b5-4+/t23-,25?/m0/s1
InChIKeyJLJVIEXZXKXNAZ-PYVDDPDWSA-N
XLogP5.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The IUPAC name of (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (CID 155523923) is (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is C=C(C)/C=C/CC1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1.
What is the InChIKey of (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The InChIKey is JLJVIEXZXKXNAZ-PYVDDPDWSA-N. The full InChI is InChI=1S/C25H26O4/c1-16(2)5-4-13-25(3)14-12-20-22(29-25)11-10-19-21(27)15-23(28-24(19)20)17-6-8-18(26)9-7-17/h4-11,23,26H,1,12-15H2,2-3H3/b5-4+/t23-,25?/m0/s1.
What are the key properties of (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one has a molecular weight of 390.48 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 155523923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).