(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

C24H26O6 — CID 132988954

IUPAC(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(C=C(C)C)c(O)c1O
InChIInChI=1S/C24H26O6/c1-12(2)5-6-16-17(8-14(7-13(3)4)23(28)24(16)29)20-11-19(27)22-18(26)9-15(25)10-21(22)30-20/h5,7-10,20,25-26,28-29H,6,11H2,1-4H3/t20-/m0/s1
InChIKeyQCMXRXGQMHTJNH-FQEVSTJZSA-N
MW410.47 g/mol
LogP5.15
Rot. Bonds4

About (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 132988954) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID132988954
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(C=C(C)C)c(O)c1O
InChIInChI=1S/C24H26O6/c1-12(2)5-6-16-17(8-14(7-13(3)4)23(28)24(16)29)20-11-19(27)22-18(26)9-15(25)10-21(22)30-20/h5,7-10,20,25-26,28-29H,6,11H2,1-4H3/t20-/m0/s1
InChIKeyQCMXRXGQMHTJNH-FQEVSTJZSA-N
XLogP5.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 15233693
(2R)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 26250142
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
CID 74819416
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 6440408
(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162789454
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 10356745
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 46209559
[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium
CID 163982084
2-(2-bromophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
CID 166634054
2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
CID 166627985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 132988954) is (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(C=C(C)C)c(O)c1O.
What is the InChIKey of (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is QCMXRXGQMHTJNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26O6/c1-12(2)5-6-16-17(8-14(7-13(3)4)23(28)24(16)29)20-11-19(27)22-18(26)9-15(25)10-21(22)30-20/h5,7-10,20,25-26,28-29H,6,11H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 410.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 132988954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).