diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite

C31H36Cl3O7P — CID 100986177

IUPACdiethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite
SMILESCCOP(OCC)OC1O[C@@H](C)[C@@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1
InChIInChI=1S/C31H36Cl3O7P/c1-4-38-42(39-5-2)41-31-30(37-20-24-10-16-27(34)17-11-24)29(36-19-23-8-14-26(33)15-9-23)28(21(3)40-31)35-18-22-6-12-25(32)13-7-22/h6-17,21,28-31H,4-5,18-20H2,1-3H3/t21-,28+,29+,30-,31?/m0/s1
InChIKeyJCJLONTUQAPCLF-CYKLIRJKSA-N
MW657.96 g/mol
LogP8.76
Rot. Bonds15

About diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite

diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite (PubChem CID 100986177) has the molecular formula C31H36Cl3O7P and a molecular weight of 657.96 g/mol. Its IUPAC name is diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite.

Molecular Properties

Compound Namediethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite
PubChem CID100986177
Molecular FormulaC31H36Cl3O7P
Molecular Weight657.96 g/mol
Exact Mass656.13
IUPAC Namediethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite
SMILESCCOP(OCC)OC1O[C@@H](C)[C@@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1
InChIInChI=1S/C31H36Cl3O7P/c1-4-38-42(39-5-2)41-31-30(37-20-24-10-16-27(34)17-11-24)29(36-19-23-8-14-26(33)15-9-23)28(21(3)40-31)35-18-22-6-12-25(32)13-7-22/h6-17,21,28-31H,4-5,18-20H2,1-3H3/t21-,28+,29+,30-,31?/m0/s1
InChIKeyJCJLONTUQAPCLF-CYKLIRJKSA-N
XLogP8.76
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.96
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane
CID 15929758
[(2R,3R,4S,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methoxyoxan-2-yl]methanol
CID 11146184
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(2R,3S,4R,5R,6S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10768982
(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10099141
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262

Frequently Asked Questions

What is the IUPAC name of diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite?
The IUPAC name of diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite (CID 100986177) is diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite.
What is the SMILES notation for diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite?
The canonical SMILES for diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite is CCOP(OCC)OC1O[C@@H](C)[C@@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.
What is the InChIKey of diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite?
The InChIKey is JCJLONTUQAPCLF-CYKLIRJKSA-N. The full InChI is InChI=1S/C31H36Cl3O7P/c1-4-38-42(39-5-2)41-31-30(37-20-24-10-16-27(34)17-11-24)29(36-19-23-8-14-26(33)15-9-23)28(21(3)40-31)35-18-22-6-12-25(32)13-7-22/h6-17,21,28-31H,4-5,18-20H2,1-3H3/t21-,28+,29+,30-,31?/m0/s1.
What are the key properties of diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite?
diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite has a molecular weight of 657.96 g/mol, XLogP of 8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite is sourced from PubChem (CID 100986177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).