6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C81H95NO15 — CID 166890968

IUPAC6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC(COCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1CC1OC2COC(c3ccccc3)OC2C(O)C1OCc1ccccc1)C(O)OCCCCCN
InChIInChI=1S/C81H95NO15/c1-58(48-85-49-59-29-11-2-12-30-59)72(88-51-61-33-15-4-16-34-61)77(92-55-65-41-23-8-24-42-65)78(79(84)87-46-28-10-27-45-82)97-81-67(47-68-74(90-53-63-37-19-6-20-38-63)71(83)75-70(94-68)57-93-80(96-75)66-43-25-9-26-44-66)73(89-52-62-35-17-5-18-36-62)76(91-54-64-39-21-7-22-40-64)69(95-81)56-86-50-60-31-13-3-14-32-60/h2-9,11-26,29-44,58,67-81,83-84H,10,27-28,45-57,82H2,1H3
InChIKeyXIYLWBJHLJAGIQ-UHFFFAOYSA-N
MW1322.64 g/mol
LogP12.81
Rot. Bonds38

About 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 166890968) has the molecular formula C81H95NO15 and a molecular weight of 1322.64 g/mol. Its IUPAC name is 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID166890968
Molecular FormulaC81H95NO15
Molecular Weight1322.64 g/mol
Exact Mass1321.67
IUPAC Name6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC(COCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1CC1OC2COC(c3ccccc3)OC2C(O)C1OCc1ccccc1)C(O)OCCCCCN
InChIInChI=1S/C81H95NO15/c1-58(48-85-49-59-29-11-2-12-30-59)72(88-51-61-33-15-4-16-34-61)77(92-55-65-41-23-8-24-42-65)78(79(84)87-46-28-10-27-45-82)97-81-67(47-68-74(90-53-63-37-19-6-20-38-63)71(83)75-70(94-68)57-93-80(96-75)66-43-25-9-26-44-66)73(89-52-62-35-17-5-18-36-62)76(91-54-64-39-21-7-22-40-64)69(95-81)56-86-50-60-31-13-3-14-32-60/h2-9,11-26,29-44,58,67-81,83-84H,10,27-28,45-57,82H2,1H3
InChIKeyXIYLWBJHLJAGIQ-UHFFFAOYSA-N
XLogP12.81
TPSA186.47 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.64
LogP ≤ 512.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 166890968) is 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC(COCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1CC1OC2COC(c3ccccc3)OC2C(O)C1OCc1ccccc1)C(O)OCCCCCN.
What is the InChIKey of 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is XIYLWBJHLJAGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H95NO15/c1-58(48-85-49-59-29-11-2-12-30-59)72(88-51-61-33-15-4-16-34-61)77(92-55-65-41-23-8-24-42-65)78(79(84)87-46-28-10-27-45-82)97-81-67(47-68-74(90-53-63-37-19-6-20-38-63)71(83)75-70(94-68)57-93-80(96-75)66-43-25-9-26-44-66)73(89-52-62-35-17-5-18-36-62)76(91-54-64-39-21-7-22-40-64)69(95-81)56-86-50-60-31-13-3-14-32-60/h2-9,11-26,29-44,58,67-81,83-84H,10,27-28,45-57,82H2,1H3.
What are the key properties of 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 1322.64 g/mol, XLogP of 12.81, 38 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 166890968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).