3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate

C30H30FNO7S — CID 11734468

IUPAC3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2F)OC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H30FNO7S/c1-30(2,3)39-28(34)32-25(27(33)35-4)26(38-29(32)40)21-15-23(36-17-19-11-7-5-8-12-19)24(16-22(21)31)37-18-20-13-9-6-10-14-20/h5-16,25-26H,17-18H2,1-4H3/t25-,26+/m0/s1
InChIKeyOHCMDTWZOIUBFK-IZZNHLLZSA-N
MW567.64 g/mol
LogP6.12
Rot. Bonds8

About 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 11734468) has the molecular formula C30H30FNO7S and a molecular weight of 567.64 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID11734468
Molecular FormulaC30H30FNO7S
Molecular Weight567.64 g/mol
Exact Mass567.17
IUPAC Name3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2F)OC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H30FNO7S/c1-30(2,3)39-28(34)32-25(27(33)35-4)26(38-29(32)40)21-15-23(36-17-19-11-7-5-8-12-19)24(16-22(21)31)37-18-20-13-9-6-10-14-20/h5-16,25-26H,17-18H2,1-4H3/t25-,26+/m0/s1
InChIKeyOHCMDTWZOIUBFK-IZZNHLLZSA-N
XLogP6.12
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
CID 166446080
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 10897373
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate
CID 10579278
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate (CID 11734468) is 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2F)OC(=S)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is OHCMDTWZOIUBFK-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H30FNO7S/c1-30(2,3)39-28(34)32-25(27(33)35-4)26(38-29(32)40)21-15-23(36-17-19-11-7-5-8-12-19)24(16-22(21)31)37-18-20-13-9-6-10-14-20/h5-16,25-26H,17-18H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 567.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 11734468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).