tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C40H55ClNO8PS — CID 59780398

IUPACtert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC1(C)C
InChIInChI=1S/C40H55ClNO8PS/c1-36(2,3)48-35(43)42-39(10,11)46-27-40(42,28-47-51(44,49-37(4,5)6)50-38(7,8)9)23-22-30-20-21-33(25-34(30)41)52-32-19-15-18-31(24-32)45-26-29-16-13-12-14-17-29/h12-21,24-25H,22-23,26-28H2,1-11H3
InChIKeyLCSCAHIXRNNYGT-UHFFFAOYSA-N
MW776.37 g/mol
LogP11.50
Rot. Bonds13

About tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59780398) has the molecular formula C40H55ClNO8PS and a molecular weight of 776.37 g/mol. Its IUPAC name is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59780398
Molecular FormulaC40H55ClNO8PS
Molecular Weight776.37 g/mol
Exact Mass775.31
IUPAC Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC1(C)C
InChIInChI=1S/C40H55ClNO8PS/c1-36(2,3)48-35(43)42-39(10,11)46-27-40(42,28-47-51(44,49-37(4,5)6)50-38(7,8)9)23-22-30-20-21-33(25-34(30)41)52-32-19-15-18-31(24-32)45-26-29-16-13-12-14-17-29/h12-21,24-25H,22-23,26-28H2,1-11H3
InChIKeyLCSCAHIXRNNYGT-UHFFFAOYSA-N
XLogP11.50
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.37
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 70948153
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 58014084
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
CID 59383841
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
CID 59383843
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59780398) is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC1(C)C.
What is the InChIKey of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LCSCAHIXRNNYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55ClNO8PS/c1-36(2,3)48-35(43)42-39(10,11)46-27-40(42,28-47-51(44,49-37(4,5)6)50-38(7,8)9)23-22-30-20-21-33(25-34(30)41)52-32-19-15-18-31(24-32)45-26-29-16-13-12-14-17-29/h12-21,24-25H,22-23,26-28H2,1-11H3.
What are the key properties of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 776.37 g/mol, XLogP of 11.50, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59780398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).