(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

C25H28O3 — CID 162844838

IUPAC(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C25H28O3/c1-16(2)10-12-19-14-21-22(26)15-23(18-8-6-5-7-9-18)28-25(21)20(24(19)27)13-11-17(3)4/h5-11,14,23,27H,12-13,15H2,1-4H3/t23-/m0/s1
InChIKeyQRCTUFJCBXMBPP-QHCPKHFHSA-N
MW376.50 g/mol
LogP6.12
Rot. Bonds5

About (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 162844838) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID162844838
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C25H28O3/c1-16(2)10-12-19-14-21-22(26)15-23(18-8-6-5-7-9-18)28-25(21)20(24(19)27)13-11-17(3)4/h5-11,14,23,27H,12-13,15H2,1-4H3/t23-/m0/s1
InChIKeyQRCTUFJCBXMBPP-QHCPKHFHSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
(8S)-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162875405
2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 24829257
8-hydroxy-6,7-bis(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122415337
5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
CID 6575957
(2R)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 7021184
7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5321775
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 87409349
(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 25227607
7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162886636
(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 73352327

Frequently Asked Questions

What is the IUPAC name of (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (CID 162844838) is (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1)CC2=O.
What is the InChIKey of (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is QRCTUFJCBXMBPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28O3/c1-16(2)10-12-19-14-21-22(26)15-23(18-8-6-5-7-9-18)28-25(21)20(24(19)27)13-11-17(3)4/h5-11,14,23,27H,12-13,15H2,1-4H3/t23-/m0/s1.
What are the key properties of (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 376.50 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162844838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).