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

C52H57O15P3 — CID 14160210

IUPAC[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
SMILESCO[C@@H]1[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C52H57O15P3/c1-52(2)63-47-48(64-52)51(67-70(55,61-38-44-30-18-8-19-31-44)62-39-45-32-20-9-21-33-45)50(66-69(54,59-36-42-26-14-6-15-27-42)60-37-43-28-16-7-17-29-43)46(56-3)49(47)65-68(53,57-34-40-22-10-4-11-23-40)58-35-41-24-12-5-13-25-41/h4-33,46-51H,34-39H2,1-3H3/t46-,47+,48-,49-,50+,51+/m0/s1
InChIKeyNWBMNWCDICSASC-ULDCMLLESA-N
MW1014.94 g/mol
LogP12.32
Rot. Bonds25

About [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-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-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (PubChem CID 14160210) has the molecular formula C52H57O15P3 and a molecular weight of 1014.94 g/mol. Its IUPAC name is [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-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-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
PubChem CID14160210
Molecular FormulaC52H57O15P3
Molecular Weight1014.94 g/mol
Exact Mass1014.29
IUPAC Name[(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate
SMILESCO[C@@H]1[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C52H57O15P3/c1-52(2)63-47-48(64-52)51(67-70(55,61-38-44-30-18-8-19-31-44)62-39-45-32-20-9-21-33-45)50(66-69(54,59-36-42-26-14-6-15-27-42)60-37-43-28-16-7-17-29-43)46(56-3)49(47)65-68(53,57-34-40-22-10-4-11-23-40)58-35-41-24-12-5-13-25-41/h4-33,46-51H,34-39H2,1-3H3/t46-,47+,48-,49-,50+,51+/m0/s1
InChIKeyNWBMNWCDICSASC-ULDCMLLESA-N
XLogP12.32
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.94
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-methoxy-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-methoxy-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-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate (CID 14160210) is [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-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-methoxy-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-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is CO[C@@H]1[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate?
The InChIKey is NWBMNWCDICSASC-ULDCMLLESA-N. The full InChI is InChI=1S/C52H57O15P3/c1-52(2)63-47-48(64-52)51(67-70(55,61-38-44-30-18-8-19-31-44)62-39-45-32-20-9-21-33-45)50(66-69(54,59-36-42-26-14-6-15-27-42)60-37-43-28-16-7-17-29-43)46(56-3)49(47)65-68(53,57-34-40-22-10-4-11-23-40)58-35-41-24-12-5-13-25-41/h4-33,46-51H,34-39H2,1-3H3/t46-,47+,48-,49-,50+,51+/m0/s1.
What are the key properties of [(3aS,4R,5R,6S,7S,7aR)-4,7-bis[bis(phenylmethoxy)phosphoryloxy]-6-methoxy-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-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate has a molecular weight of 1014.94 g/mol, XLogP of 12.32, 25 rotatable bonds, 0 hydrogen bond donors, and 15 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-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] dibenzyl phosphate is sourced from PubChem (CID 14160210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).