[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate

C25H28O7 — CID 126604902

IUPAC[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C25H28O7/c1-16(2)24(28)31-13-11-22(27)21(26)10-12-30-19-9-8-18-14-20(17-6-4-3-5-7-17)25(29)32-23(18)15-19/h3-9,14-15,18,21-23,26-27H,1,10-13H2,2H3
InChIKeyAXYGVBIFQPXBSA-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.70
Rot. Bonds10

About [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate

[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate (PubChem CID 126604902) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
PubChem CID126604902
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C25H28O7/c1-16(2)24(28)31-13-11-22(27)21(26)10-12-30-19-9-8-18-14-20(17-6-4-3-5-7-17)25(29)32-23(18)15-19/h3-9,14-15,18,21-23,26-27H,1,10-13H2,2H3
InChIKeyAXYGVBIFQPXBSA-UHFFFAOYSA-N
XLogP2.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate
CID 157237098
[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate
CID 145263373
[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 126604882
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate
CID 155064425
7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 126604946
7-(5,6-dihydroxy-10-methylundec-10-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one;7-(2-hydroxy-6-methylhept-6-enoxy)-3-[4-(5-hydroxypentoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 160544849
3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
CID 126604927
7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 166723667
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-methylbutanoate
CID 155014091
[3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate
CID 158239743
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
CID 155064426
[4,5-dihydroxy-8-(2-oxo-3-phenylchromen-7-yl)oxyoctyl] prop-2-enoate;7-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrothiochromen-2-one;7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 161442116

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate?
The IUPAC name of [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate (CID 126604902) is [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.
What is the InChIKey of [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate?
The InChIKey is AXYGVBIFQPXBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-16(2)24(28)31-13-11-22(27)21(26)10-12-30-19-9-8-18-14-20(17-6-4-3-5-7-17)25(29)32-23(18)15-19/h3-9,14-15,18,21-23,26-27H,1,10-13H2,2H3.
What are the key properties of [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate?
[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate has a molecular weight of 440.49 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126604902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).