(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione

C26H30O4 — CID 155569108

IUPAC(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione
SMILESCOC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1C(=O)C[C@@H](c1ccccc1)O2
InChIInChI=1S/C26H30O4/c1-17(2)11-13-26(14-12-18(3)4)23(28)16-22(29-5)24-20(27)15-21(30-25(24)26)19-9-7-6-8-10-19/h6-12,16,21H,13-15H2,1-5H3/t21-/m0/s1
InChIKeyDEQQOXLLFFKTOC-NRFANRHFSA-N
MW406.52 g/mol
LogP5.78
Rot. Bonds6

About (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione

(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione (PubChem CID 155569108) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione.

Molecular Properties

Compound Name(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione
PubChem CID155569108
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione
SMILESCOC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1C(=O)C[C@@H](c1ccccc1)O2
InChIInChI=1S/C26H30O4/c1-17(2)11-13-26(14-12-18(3)4)23(28)16-22(29-5)24-20(27)15-21(30-25(24)26)19-9-7-6-8-10-19/h6-12,16,21H,13-15H2,1-5H3/t21-/m0/s1
InChIKeyDEQQOXLLFFKTOC-NRFANRHFSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione?
The IUPAC name of (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione (CID 155569108) is (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione.
What is the SMILES notation for (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione?
The canonical SMILES for (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione is COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1C(=O)C[C@@H](c1ccccc1)O2.
What is the InChIKey of (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione?
The InChIKey is DEQQOXLLFFKTOC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30O4/c1-17(2)11-13-26(14-12-18(3)4)23(28)16-22(29-5)24-20(27)15-21(30-25(24)26)19-9-7-6-8-10-19/h6-12,16,21H,13-15H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione?
(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione has a molecular weight of 406.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione is sourced from PubChem (CID 155569108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).