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

C55H70O11 — CID 160544849

IUPAC7-(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
SMILESC=C(C)CCCC(O)C(O)CCCCOC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.C=C(C)CCCC(O)COC1=CC2OC(=O)C(c3ccc(OCCCCCO)cc3)=CC2C=C1
InChIInChI=1S/C28H36O6.C27H34O5/c1-20(2)7-6-8-23(30)19-33-25-14-11-22-17-26(28(31)34-27(22)18-25)21-9-12-24(13-10-21)32-16-5-3-4-15-29;1-19(2)9-8-13-25(29)24(28)12-6-7-16-31-22-15-14-21-17-23(20-10-4-3-5-11-20)27(30)32-26(21)18-22/h9-14,17-18,22-23,27,29-30H,1,3-8,15-16,19H2,2H3;3-5,10-11,14-15,17-18,21,24-26,28-29H,1,6-9,12-13,16H2,2H3
InChIKeyQXHBXXHVALVRDW-UHFFFAOYSA-N
MW907.15 g/mol
LogP9.45
Rot. Bonds26

About 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

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 (PubChem CID 160544849) has the molecular formula C55H70O11 and a molecular weight of 907.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID160544849
Molecular FormulaC55H70O11
Molecular Weight907.15 g/mol
Exact Mass906.49
IUPAC Name7-(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
SMILESC=C(C)CCCC(O)C(O)CCCCOC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.C=C(C)CCCC(O)COC1=CC2OC(=O)C(c3ccc(OCCCCCO)cc3)=CC2C=C1
InChIInChI=1S/C28H36O6.C27H34O5/c1-20(2)7-6-8-23(30)19-33-25-14-11-22-17-26(28(31)34-27(22)18-25)21-9-12-24(13-10-21)32-16-5-3-4-15-29;1-19(2)9-8-13-25(29)24(28)12-6-7-16-31-22-15-14-21-17-23(20-10-4-3-5-11-20)27(30)32-26(21)18-22/h9-14,17-18,22-23,27,29-30H,1,3-8,15-16,19H2,2H3;3-5,10-11,14-15,17-18,21,24-26,28-29H,1,6-9,12-13,16H2,2H3
InChIKeyQXHBXXHVALVRDW-UHFFFAOYSA-N
XLogP9.45
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.15
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 126604882
[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
[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] 4-methyl-2-propan-2-ylpentanoate
CID 155064425
[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-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 145263348
[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
[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
[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate
CID 163549740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CCCC(O)C(O)CCCCOC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1.C=C(C)CCCC(O)COC1=CC2OC(=O)C(c3ccc(OCCCCCO)cc3)=CC2C=C1.
What is the InChIKey of 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?
The InChIKey is QXHBXXHVALVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6.C27H34O5/c1-20(2)7-6-8-23(30)19-33-25-14-11-22-17-26(28(31)34-27(22)18-25)21-9-12-24(13-10-21)32-16-5-3-4-15-29;1-19(2)9-8-13-25(29)24(28)12-6-7-16-31-22-15-14-21-17-23(20-10-4-3-5-11-20)27(30)32-26(21)18-22/h9-14,17-18,22-23,27,29-30H,1,3-8,15-16,19H2,2H3;3-5,10-11,14-15,17-18,21,24-26,28-29H,1,6-9,12-13,16H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 907.15 g/mol, XLogP of 9.45, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160544849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).