[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C28H34O9 — CID 126604882

IUPAC[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCC(O)C(O)CC)cc3)=CC2C=C1
InChIInChI=1S/C28H34O9/c1-4-24(30)25(31)11-12-34-21-8-5-18(6-9-21)23-13-19-7-10-22(14-26(19)37-28(23)33)35-15-20(29)16-36-27(32)17(2)3/h5-10,13-14,19-20,24-26,29-31H,2,4,11-12,15-16H2,1,3H3
InChIKeyXRECKYGLGPHLPN-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.46
Rot. Bonds13

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

[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 126604882) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID126604882
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCC(O)C(O)CC)cc3)=CC2C=C1
InChIInChI=1S/C28H34O9/c1-4-24(30)25(31)11-12-34-21-8-5-18(6-9-21)23-13-19-7-10-22(14-26(19)37-28(23)33)35-15-20(29)16-36-27(32)17(2)3/h5-10,13-14,19-20,24-26,29-31H,2,4,11-12,15-16H2,1,3H3
InChIKeyXRECKYGLGPHLPN-UHFFFAOYSA-N
XLogP2.46
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
CID 126604902
[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
[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
[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-(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
[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
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 145263352
7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 145263348
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 126604882) is [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCC(O)C(O)CC)cc3)=CC2C=C1.
What is the InChIKey of [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is XRECKYGLGPHLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O9/c1-4-24(30)25(31)11-12-34-21-8-5-18(6-9-21)23-13-19-7-10-22(14-26(19)37-28(23)33)35-15-20(29)16-36-27(32)17(2)3/h5-10,13-14,19-20,24-26,29-31H,2,4,11-12,15-16H2,1,3H3.
What are the key properties of [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 514.57 g/mol, XLogP of 2.46, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126604882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).