[(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

C68H95NO11 — CID 56607609

IUPAC[(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
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C68H95NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-58(76-64(71)53-41-31-27-32-42-53)57(69-60(70)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)51-74-68-63(79-66(73)55-45-35-29-36-46-55)62(78-65(72)54-43-33-28-34-44-54)61-59(77-68)52-75-67(80-61)56-47-37-30-38-48-56/h27-38,41-48,57-59,61-63,67-68H,3-26,39-40,49-52H2,1-2H3,(H,69,70)/t57-,58+,59+,61-,62-,63+,67?,68-/m0/s1
InChIKeyWCAMYEFTOFXEFJ-KGMCLWSESA-N
MW1102.50 g/mol
LogP15.97
Rot. Bonds40

About [(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

[(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 (PubChem CID 56607609) has the molecular formula C68H95NO11 and a molecular weight of 1102.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56607609
Molecular FormulaC68H95NO11
Molecular Weight1102.50 g/mol
Exact Mass1101.69
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C68H95NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-58(76-64(71)53-41-31-27-32-42-53)57(69-60(70)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)51-74-68-63(79-66(73)55-45-35-29-36-46-55)62(78-65(72)54-43-33-28-34-44-54)61-59(77-68)52-75-67(80-61)56-47-37-30-38-48-56/h27-38,41-48,57-59,61-63,67-68H,3-26,39-40,49-52H2,1-2H3,(H,69,70)/t57-,58+,59+,61-,62-,63+,67?,68-/m0/s1
InChIKeyWCAMYEFTOFXEFJ-KGMCLWSESA-N
XLogP15.97
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.50
LogP ≤ 515.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(2S,3R)-1-[[(4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 56605931
[(E,2S,3R)-1-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-disulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 102425732
[(4aR,6R,7R,8S,8aS)-8-(2-chloroacetyl)oxy-6-(9-methoxy-9-oxononoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 22813380
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
[(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate
CID 11423129
[(4aR,6S,7R,8S,8aR)-8-(2-chloroacetyl)oxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10505168
[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
CID 56626157
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]dodecanamide
CID 22802643
[(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102242583

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is WCAMYEFTOFXEFJ-KGMCLWSESA-N. The full InChI is InChI=1S/C68H95NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-58(76-64(71)53-41-31-27-32-42-53)57(69-60(70)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)51-74-68-63(79-66(73)55-45-35-29-36-46-55)62(78-65(72)54-43-33-28-34-44-54)61-59(77-68)52-75-67(80-61)56-47-37-30-38-48-56/h27-38,41-48,57-59,61-63,67-68H,3-26,39-40,49-52H2,1-2H3,(H,69,70)/t57-,58+,59+,61-,62-,63+,67?,68-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1102.50 g/mol, XLogP of 15.97, 40 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56607609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).