bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate

C76H110O14 — CID 88904239

IUPACbis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate
SMILESCCCCCC(CCCCCCCCCCCC(=O)OCC(O)C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21)C(CCCCC)CCCCCCCCCCCC(=O)OCC(O)C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21
InChIInChI=1S/C76H110O14/c1-3-5-25-39-57(41-27-17-13-9-7-11-15-19-37-51-67(79)81-53-63(77)69-71-65(85-75(87-69)61-47-33-23-34-48-61)55-83-73(89-71)59-43-29-21-30-44-59)58(40-26-6-4-2)42-28-18-14-10-8-12-16-20-38-52-68(80)82-54-64(78)70-72-66(86-76(88-70)62-49-35-24-36-50-62)56-84-74(90-72)60-45-31-22-32-46-60/h21-24,29-36,43-50,57-58,63-66,69-78H,3-20,25-28,37-42,51-56H2,1-2H3
InChIKeySWYCHGVLKDWZFO-UHFFFAOYSA-N
MW1247.70 g/mol
LogP16.96
Rot. Bonds43

About bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate

bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate (PubChem CID 88904239) has the molecular formula C76H110O14 and a molecular weight of 1247.70 g/mol. Its IUPAC name is bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate.

Molecular Properties

Compound Namebis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate
PubChem CID88904239
Molecular FormulaC76H110O14
Molecular Weight1247.70 g/mol
Exact Mass1246.79
IUPAC Namebis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate
SMILESCCCCCC(CCCCCCCCCCCC(=O)OCC(O)C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21)C(CCCCC)CCCCCCCCCCCC(=O)OCC(O)C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21
InChIInChI=1S/C76H110O14/c1-3-5-25-39-57(41-27-17-13-9-7-11-15-19-37-51-67(79)81-53-63(77)69-71-65(85-75(87-69)61-47-33-23-34-48-61)55-83-73(89-71)59-43-29-21-30-44-59)58(40-26-6-4-2)42-28-18-14-10-8-12-16-20-38-52-68(80)82-54-64(78)70-72-66(86-76(88-70)62-49-35-24-36-50-62)56-84-74(90-72)60-45-31-22-32-46-60/h21-24,29-36,43-50,57-58,63-66,69-78H,3-20,25-28,37-42,51-56H2,1-2H3
InChIKeySWYCHGVLKDWZFO-UHFFFAOYSA-N
XLogP16.96
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.70
LogP ≤ 516.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate with MolForge

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Related Compounds

ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate
CID 11729561
(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanediol
CID 20701635
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate
CID 11685869
2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)propan-1-ol;ethane
CID 91105173
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
1-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethane-1,2-diol
CID 143658402
(1R)-1-[(4R,4aR,8aS)-2-(2,4-dimethylphenyl)-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662867
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045930
[(2R,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045931
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate?
The IUPAC name of bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate (CID 88904239) is bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate.
What is the SMILES notation for bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate?
The canonical SMILES for bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate is CCCCCC(CCCCCCCCCCCC(=O)OCC(O)C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21)C(CCCCC)CCCCCCCCCCCC(=O)OCC(O)C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21.
What is the InChIKey of bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate?
The InChIKey is SWYCHGVLKDWZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H110O14/c1-3-5-25-39-57(41-27-17-13-9-7-11-15-19-37-51-67(79)81-53-63(77)69-71-65(85-75(87-69)61-47-33-23-34-48-61)55-83-73(89-71)59-43-29-21-30-44-59)58(40-26-6-4-2)42-28-18-14-10-8-12-16-20-38-52-68(80)82-54-64(78)70-72-66(86-76(88-70)62-49-35-24-36-50-62)56-84-74(90-72)60-45-31-22-32-46-60/h21-24,29-36,43-50,57-58,63-66,69-78H,3-20,25-28,37-42,51-56H2,1-2H3.
What are the key properties of bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate?
bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate has a molecular weight of 1247.70 g/mol, XLogP of 16.96, 43 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate is sourced from PubChem (CID 88904239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).