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

C51H54FO14P3 — CID 14375660

IUPAC[(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
SMILESCC1(C)O[C@@H]2[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](F)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C51H54FO14P3/c1-51(2)62-48-46(64-67(53,56-33-39-21-9-3-10-22-39)57-34-40-23-11-4-12-24-40)45(52)47(65-68(54,58-35-41-25-13-5-14-26-41)59-36-42-27-15-6-16-28-42)50(49(48)63-51)66-69(55,60-37-43-29-17-7-18-30-43)61-38-44-31-19-8-20-32-44/h3-32,45-50H,33-38H2,1-2H3/t45-,46-,47+,48-,49-,50-/m0/s1
InChIKeyVIQCTEJTYOWVAP-TYCRGSPOSA-N
MW1002.90 g/mol
LogP12.64
Rot. Bonds24

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

[(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (PubChem CID 14375660) has the molecular formula C51H54FO14P3 and a molecular weight of 1002.90 g/mol. Its IUPAC name is [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate.

Molecular Properties

Compound Name[(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
PubChem CID14375660
Molecular FormulaC51H54FO14P3
Molecular Weight1002.90 g/mol
Exact Mass1002.27
IUPAC Name[(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
SMILESCC1(C)O[C@@H]2[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](F)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C51H54FO14P3/c1-51(2)62-48-46(64-67(53,56-33-39-21-9-3-10-22-39)57-34-40-23-11-4-12-24-40)45(52)47(65-68(54,58-35-41-25-13-5-14-26-41)59-36-42-27-15-6-16-28-42)50(49(48)63-51)66-69(55,60-37-43-29-17-7-18-30-43)61-38-44-31-19-8-20-32-44/h3-32,45-50H,33-38H2,1-2H3/t45-,46-,47+,48-,49-,50-/m0/s1
InChIKeyVIQCTEJTYOWVAP-TYCRGSPOSA-N
XLogP12.64
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.90
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-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,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The IUPAC name of [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (CID 14375660) is [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-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,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The canonical SMILES for [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is CC1(C)O[C@@H]2[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](F)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The InChIKey is VIQCTEJTYOWVAP-TYCRGSPOSA-N. The full InChI is InChI=1S/C51H54FO14P3/c1-51(2)62-48-46(64-67(53,56-33-39-21-9-3-10-22-39)57-34-40-23-11-4-12-24-40)45(52)47(65-68(54,58-35-41-25-13-5-14-26-41)59-36-42-27-15-6-16-28-42)50(49(48)63-51)66-69(55,60-37-43-29-17-7-18-30-43)61-38-44-31-19-8-20-32-44/h3-32,45-50H,33-38H2,1-2H3/t45-,46-,47+,48-,49-,50-/m0/s1.
What are the key properties of [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
[(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate has a molecular weight of 1002.90 g/mol, XLogP of 12.64, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6S,7R,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-fluoro-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is sourced from PubChem (CID 14375660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).