[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

C71H74O16S — CID 161442116

IUPAC[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
SMILESC=C(C)C(=O)CCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1.C=CC(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.C=CC(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H28O7.C23H24O4S.C22H22O5/c1-2-25(29)32-15-7-11-23(28)22(27)10-6-14-31-20-13-12-19-16-21(18-8-4-3-5-9-18)26(30)33-24(19)17-20;1-15(2)21(25)11-9-18(24)14-27-19-10-8-17-12-20(16-6-4-3-5-7-16)23(26)28-22(17)13-19;1-2-17(23)9-10-18(24)14-26-19-11-8-16-12-20(15-6-4-3-5-7-15)22(25)27-21(16)13-19/h2-5,8-9,12-13,16-17,22-23,27-28H,1,6-7,10-11,14-15H2;3-8,10,12-13,17-18,22,24H,1,9,11,14H2,2H3;2-8,11-13,16,18,21,24H,1,9-10,14H2
InChIKeyVZKJNVWQDIZLLX-UHFFFAOYSA-N
MW1215.42 g/mol
LogP10.91
Rot. Bonds28

About [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

[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 (PubChem CID 161442116) has the molecular formula C71H74O16S and a molecular weight of 1215.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161442116
Molecular FormulaC71H74O16S
Molecular Weight1215.42 g/mol
Exact Mass1214.47
IUPAC Name[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
SMILESC=C(C)C(=O)CCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1.C=CC(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.C=CC(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H28O7.C23H24O4S.C22H22O5/c1-2-25(29)32-15-7-11-23(28)22(27)10-6-14-31-20-13-12-19-16-21(18-8-4-3-5-9-18)26(30)33-24(19)17-20;1-15(2)21(25)11-9-18(24)14-27-19-10-8-17-12-20(16-6-4-3-5-7-16)23(26)28-22(17)13-19;1-2-17(23)9-10-18(24)14-26-19-11-8-16-12-20(15-6-4-3-5-7-15)22(25)27-21(16)13-19/h2-5,8-9,12-13,16-17,22-23,27-28H,1,6-7,10-11,14-15H2;3-8,10,12-13,17-18,22,24H,1,9,11,14H2,2H3;2-8,11-13,16,18,21,24H,1,9-10,14H2
InChIKeyVZKJNVWQDIZLLX-UHFFFAOYSA-N
XLogP10.91
TPSA242.63 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.42
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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
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
[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate
CID 163549740
[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
[5-hydroxy-6-(2-oxo-3-phenylchromen-7-yl)oxyhexyl] prop-2-enoate;7-hydroxy-3-phenylchromen-2-one;4-(oxiran-2-yl)butyl prop-2-enoate
CID 158810855
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
CID 126604927
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one
CID 166657630
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-methylbutanoate
CID 155014091
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] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
CID 155064426

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)CCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1.C=CC(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.C=CC(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1.
What is the InChIKey of [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?
The InChIKey is VZKJNVWQDIZLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7.C23H24O4S.C22H22O5/c1-2-25(29)32-15-7-11-23(28)22(27)10-6-14-31-20-13-12-19-16-21(18-8-4-3-5-9-18)26(30)33-24(19)17-20;1-15(2)21(25)11-9-18(24)14-27-19-10-8-17-12-20(16-6-4-3-5-7-16)23(26)28-22(17)13-19;1-2-17(23)9-10-18(24)14-26-19-11-8-16-12-20(15-6-4-3-5-7-15)22(25)27-21(16)13-19/h2-5,8-9,12-13,16-17,22-23,27-28H,1,6-7,10-11,14-15H2;3-8,10,12-13,17-18,22,24H,1,9,11,14H2,2H3;2-8,11-13,16,18,21,24H,1,9-10,14H2.
What are the key properties of [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?
[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 has a molecular weight of 1215.42 g/mol, XLogP of 10.91, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161442116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).