[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate

C59H69O17P3 — CID 14160194

IUPAC[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
SMILESCC1(C)COC(CCOC2[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OC1
InChIInChI=1S/C59H69O17P3/c1-58(2)43-64-51(65-44-58)35-36-63-52-55(74-77(60,66-37-45-23-11-5-12-24-45)67-38-46-25-13-6-14-26-46)53-54(73-59(3,4)72-53)57(76-79(62,70-41-49-31-19-9-20-32-49)71-42-50-33-21-10-22-34-50)56(52)75-78(61,68-39-47-27-15-7-16-28-47)69-40-48-29-17-8-18-30-48/h5-34,51-57H,35-44H2,1-4H3/t52?,53-,54+,55+,56-,57-/m1/s1
InChIKeyRYCKPXXVJQQNOW-SLFOASKESA-N
MW1143.11 g/mol
LogP13.48
Rot. Bonds28

About [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate

[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (PubChem CID 14160194) has the molecular formula C59H69O17P3 and a molecular weight of 1143.11 g/mol. Its IUPAC name is [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate.

Molecular Properties

Compound Name[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
PubChem CID14160194
Molecular FormulaC59H69O17P3
Molecular Weight1143.11 g/mol
Exact Mass1142.37
IUPAC Name[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
SMILESCC1(C)COC(CCOC2[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OC1
InChIInChI=1S/C59H69O17P3/c1-58(2)43-64-51(65-44-58)35-36-63-52-55(74-77(60,66-37-45-23-11-5-12-24-45)67-38-46-25-13-6-14-26-46)53-54(73-59(3,4)72-53)57(76-79(62,70-41-49-31-19-9-20-32-49)71-42-50-33-21-10-22-34-50)56(52)75-78(61,68-39-47-27-15-7-16-28-47)69-40-48-29-17-8-18-30-48/h5-34,51-57H,35-44H2,1-4H3/t52?,53-,54+,55+,56-,57-/m1/s1
InChIKeyRYCKPXXVJQQNOW-SLFOASKESA-N
XLogP13.48
TPSA180.43 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.11
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (CID 14160194) is [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate.
What is the SMILES notation for [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The canonical SMILES for [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is CC1(C)COC(CCOC2[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OC1.
What is the InChIKey of [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The InChIKey is RYCKPXXVJQQNOW-SLFOASKESA-N. The full InChI is InChI=1S/C59H69O17P3/c1-58(2)43-64-51(65-44-58)35-36-63-52-55(74-77(60,66-37-45-23-11-5-12-24-45)67-38-46-25-13-6-14-26-46)53-54(73-59(3,4)72-53)57(76-79(62,70-41-49-31-19-9-20-32-49)71-42-50-33-21-10-22-34-50)56(52)75-78(61,68-39-47-27-15-7-16-28-47)69-40-48-29-17-8-18-30-48/h5-34,51-57H,35-44H2,1-4H3/t52?,53-,54+,55+,56-,57-/m1/s1.
What are the key properties of [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate has a molecular weight of 1143.11 g/mol, XLogP of 13.48, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is sourced from PubChem (CID 14160194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).