[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate

C100H174O11 — CID 91342423

IUPAC[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCCCCCCCCC)C(C(=O)CCCCCCCCCCCCCCCC)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1(C(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C100H174O11/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-92(105)98(93(106)77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)97-90(104)84-87(101)85-91(97)110-99(86-81-82-88(102)89(103)83-86,94(107)78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)100(98,95(108)79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)111-96(109)80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5/h81-85,101-104H,6-80H2,1-5H3
InChIKeyPAWIRGIPSSZDAD-UHFFFAOYSA-N
MW1552.48 g/mol
LogP30.95
Rot. Bonds81

About [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate

[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate (PubChem CID 91342423) has the molecular formula C100H174O11 and a molecular weight of 1552.48 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate
PubChem CID91342423
Molecular FormulaC100H174O11
Molecular Weight1552.48 g/mol
Exact Mass1551.31
IUPAC Name[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCCCCCCCCC)C(C(=O)CCCCCCCCCCCCCCCC)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1(C(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C100H174O11/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-92(105)98(93(106)77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)97-90(104)84-87(101)85-91(97)110-99(86-81-82-88(102)89(103)83-86,94(107)78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)100(98,95(108)79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)111-96(109)80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5/h81-85,101-104H,6-80H2,1-5H3
InChIKeyPAWIRGIPSSZDAD-UHFFFAOYSA-N
XLogP30.95
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds81
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.48
LogP ≤ 530.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate
CID 22229415
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one
CID 91510891
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
CID 22071210
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
[(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate
CID 18602000
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate (CID 91342423) is [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCCCCCCCCC)C(C(=O)CCCCCCCCCCCCCCCC)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1(C(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate?
The InChIKey is PAWIRGIPSSZDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H174O11/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-92(105)98(93(106)77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)97-90(104)84-87(101)85-91(97)110-99(86-81-82-88(102)89(103)83-86,94(107)78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)100(98,95(108)79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)111-96(109)80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5/h81-85,101-104H,6-80H2,1-5H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate?
[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate has a molecular weight of 1552.48 g/mol, XLogP of 30.95, 81 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate is sourced from PubChem (CID 91342423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).