[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate

C70H98O15 — CID 53475938

IUPAC[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate
SMILESCCCCC/C=C/CCCCC(=O)Oc1cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(OC(=O)CCCC/C=C/CCCCC)c(O)c(OC(=O)CCCC/C=C/CCCCC)c2)cc(OC(=O)CCCC/C=C/CCCCC)c1O
InChIInChI=1S/C70H98O15/c1-5-9-13-17-21-25-29-33-37-41-63(73)80-58-45-52(46-59(67(58)77)81-64(74)42-38-34-30-26-22-18-14-10-6-2)69-62(51-55-56(72)49-54(71)50-57(55)84-69)85-70(79)53-47-60(82-65(75)43-39-35-31-27-23-19-15-11-7-3)68(78)61(48-53)83-66(76)44-40-36-32-28-24-20-16-12-8-4/h21-28,45-50,62,69,71-72,77-78H,5-20,29-44,51H2,1-4H3/b25-21+,26-22+,27-23+,28-24+
InChIKeyBIBIYXOWDNKHQB-OBCUGYALSA-N
MW1179.54 g/mol
LogP17.82
Rot. Bonds43

About [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate

[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate (PubChem CID 53475938) has the molecular formula C70H98O15 and a molecular weight of 1179.54 g/mol. Its IUPAC name is [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate
PubChem CID53475938
Molecular FormulaC70H98O15
Molecular Weight1179.54 g/mol
Exact Mass1178.69
IUPAC Name[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate
SMILESCCCCC/C=C/CCCCC(=O)Oc1cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(OC(=O)CCCC/C=C/CCCCC)c(O)c(OC(=O)CCCC/C=C/CCCCC)c2)cc(OC(=O)CCCC/C=C/CCCCC)c1O
InChIInChI=1S/C70H98O15/c1-5-9-13-17-21-25-29-33-37-41-63(73)80-58-45-52(46-59(67(58)77)81-64(74)42-38-34-30-26-22-18-14-10-6-2)69-62(51-55-56(72)49-54(71)50-57(55)84-69)85-70(79)53-47-60(82-65(75)43-39-35-31-27-23-19-15-11-7-3)68(78)61(48-53)83-66(76)44-40-36-32-28-24-20-16-12-8-4/h21-28,45-50,62,69,71-72,77-78H,5-20,29-44,51H2,1-4H3/b25-21+,26-22+,27-23+,28-24+
InChIKeyBIBIYXOWDNKHQB-OBCUGYALSA-N
XLogP17.82
TPSA221.65 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.54
LogP ≤ 517.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one
CID 101154606
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
5-[1-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]ethenyl]benzene-1,2,3-triol;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 159345652
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
CID 166479783
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate
CID 171119461
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate?
The IUPAC name of [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate (CID 53475938) is [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate.
What is the SMILES notation for [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate?
The canonical SMILES for [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate is CCCCC/C=C/CCCCC(=O)Oc1cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(OC(=O)CCCC/C=C/CCCCC)c(O)c(OC(=O)CCCC/C=C/CCCCC)c2)cc(OC(=O)CCCC/C=C/CCCCC)c1O.
What is the InChIKey of [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate?
The InChIKey is BIBIYXOWDNKHQB-OBCUGYALSA-N. The full InChI is InChI=1S/C70H98O15/c1-5-9-13-17-21-25-29-33-37-41-63(73)80-58-45-52(46-59(67(58)77)81-64(74)42-38-34-30-26-22-18-14-10-6-2)69-62(51-55-56(72)49-54(71)50-57(55)84-69)85-70(79)53-47-60(82-65(75)43-39-35-31-27-23-19-15-11-7-3)68(78)61(48-53)83-66(76)44-40-36-32-28-24-20-16-12-8-4/h21-28,45-50,62,69,71-72,77-78H,5-20,29-44,51H2,1-4H3/b25-21+,26-22+,27-23+,28-24+.
What are the key properties of [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate?
[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate has a molecular weight of 1179.54 g/mol, XLogP of 17.82, 43 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate is sourced from PubChem (CID 53475938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).