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

C51H55O14P3 — CID 14375648

IUPAC[(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-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](O1)[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H]2OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C51H55O14P3/c1-51(2)61-48-46(63-66(52,55-34-40-21-9-3-10-22-40)56-35-41-23-11-4-12-24-41)33-47(64-67(53,57-36-42-25-13-5-14-26-42)58-37-43-27-15-6-16-28-43)49(50(48)62-51)65-68(54,59-38-44-29-17-7-18-30-44)60-39-45-31-19-8-20-32-45/h3-32,46-50H,33-39H2,1-2H3/t46-,47+,48-,49-,50-/m0/s1
InChIKeyKJXPQINSWNTMSO-LGEDULEYSA-N
MW984.91 g/mol
LogP12.69
Rot. Bonds24

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

[(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (PubChem CID 14375648) has the molecular formula C51H55O14P3 and a molecular weight of 984.91 g/mol. Its IUPAC name is [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate.

Molecular Properties

Compound Name[(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
PubChem CID14375648
Molecular FormulaC51H55O14P3
Molecular Weight984.91 g/mol
Exact Mass984.28
IUPAC Name[(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-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](O1)[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H]2OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C51H55O14P3/c1-51(2)61-48-46(63-66(52,55-34-40-21-9-3-10-22-40)56-35-41-23-11-4-12-24-41)33-47(64-67(53,57-36-42-25-13-5-14-26-42)58-37-43-27-15-6-16-28-43)49(50(48)62-51)65-68(54,59-38-44-29-17-7-18-30-44)60-39-45-31-19-8-20-32-45/h3-32,46-50H,33-39H2,1-2H3/t46-,47+,48-,49-,50-/m0/s1
InChIKeyKJXPQINSWNTMSO-LGEDULEYSA-N
XLogP12.69
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.91
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-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,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The IUPAC name of [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (CID 14375648) is [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-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,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The canonical SMILES for [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-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](O1)[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H]2OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The InChIKey is KJXPQINSWNTMSO-LGEDULEYSA-N. The full InChI is InChI=1S/C51H55O14P3/c1-51(2)61-48-46(63-66(52,55-34-40-21-9-3-10-22-40)56-35-41-23-11-4-12-24-41)33-47(64-67(53,57-36-42-25-13-5-14-26-42)58-37-43-27-15-6-16-28-43)49(50(48)62-51)65-68(54,59-38-44-29-17-7-18-30-44)60-39-45-31-19-8-20-32-45/h3-32,46-50H,33-39H2,1-2H3/t46-,47+,48-,49-,50-/m0/s1.
What are the key properties of [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
[(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate has a molecular weight of 984.91 g/mol, XLogP of 12.69, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is sourced from PubChem (CID 14375648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).