[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane

C53H50O6P2 — CID 132580272

IUPAC[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane
SMILESCOC[C@H](OP1OC(c2ccccc2)(c2ccccc2)[C@H]2OC(C)(C)O[C@@H]2C(c2ccccc2)(c2ccccc2)O1)[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H50O6P2/c1-51(2)55-49-50(56-51)53(43-31-17-7-18-32-43,44-33-19-8-20-34-44)59-61(58-52(49,41-27-13-5-14-28-41)42-29-15-6-16-30-42)57-47(39-54-3)48(40-25-11-4-12-26-40)60(45-35-21-9-22-36-45)46-37-23-10-24-38-46/h4-38,47-50H,39H2,1-3H3/t47-,48+,49-,50-/m0/s1
InChIKeyFFLHIIZCYMUBGP-QDRNJDEWSA-N
MW844.93 g/mol
LogP11.57
Rot. Bonds13

About [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane

[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane (PubChem CID 132580272) has the molecular formula C53H50O6P2 and a molecular weight of 844.93 g/mol. Its IUPAC name is [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane.

Molecular Properties

Compound Name[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane
PubChem CID132580272
Molecular FormulaC53H50O6P2
Molecular Weight844.93 g/mol
Exact Mass844.31
IUPAC Name[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane
SMILESCOC[C@H](OP1OC(c2ccccc2)(c2ccccc2)[C@H]2OC(C)(C)O[C@@H]2C(c2ccccc2)(c2ccccc2)O1)[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H50O6P2/c1-51(2)55-49-50(56-51)53(43-31-17-7-18-32-43,44-33-19-8-20-34-44)59-61(58-52(49,41-27-13-5-14-28-41)42-29-15-6-16-30-42)57-47(39-54-3)48(40-25-11-4-12-26-40)60(45-35-21-9-22-36-45)46-37-23-10-24-38-46/h4-38,47-50H,39H2,1-3H3/t47-,48+,49-,50-/m0/s1
InChIKeyFFLHIIZCYMUBGP-QDRNJDEWSA-N
XLogP11.57
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane with MolForge

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Related Compounds

(3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 102012189
[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphanium;carbanide;rhodium(3+)
CID 134843227
(3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
CID 102254569
[2-[(2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl)oxy]-3-phenylphenyl]-diphenylphosphane
CID 75292460
(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 162462396
(3aS,8aS)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
CID 101072445
(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 101088776
(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 10675740
(3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 102012182
2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide
CID 11191491
(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine
CID 58583038
(R)-[(2S,3S)-3-methyl-2-phenyloxiran-2-yl]-phenylmethanol
CID 134930519

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane?
The IUPAC name of [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane (CID 132580272) is [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane.
What is the SMILES notation for [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane?
The canonical SMILES for [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane is COC[C@H](OP1OC(c2ccccc2)(c2ccccc2)[C@H]2OC(C)(C)O[C@@H]2C(c2ccccc2)(c2ccccc2)O1)[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane?
The InChIKey is FFLHIIZCYMUBGP-QDRNJDEWSA-N. The full InChI is InChI=1S/C53H50O6P2/c1-51(2)55-49-50(56-51)53(43-31-17-7-18-32-43,44-33-19-8-20-34-44)59-61(58-52(49,41-27-13-5-14-28-41)42-29-15-6-16-30-42)57-47(39-54-3)48(40-25-11-4-12-26-40)60(45-35-21-9-22-36-45)46-37-23-10-24-38-46/h4-38,47-50H,39H2,1-3H3/t47-,48+,49-,50-/m0/s1.
What are the key properties of [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane?
[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane has a molecular weight of 844.93 g/mol, XLogP of 11.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane is sourced from PubChem (CID 132580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).