[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate

C53H56O11S — CID 102166493

IUPAC[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1OC(=O)C2=C(OC3(CS2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C53H56O11S/c1-52(2,3)51(55)61-35-42-44(57-30-38-21-11-5-12-22-38)46-48(50(54)62-42)65-36-53(64-46)49(60-33-41-27-17-8-18-28-41)47(59-32-40-25-15-7-16-26-40)45(58-31-39-23-13-6-14-24-39)43(63-53)34-56-29-37-19-9-4-10-20-37/h4-28,42-45,47,49H,29-36H2,1-3H3/t42-,43-,44+,45-,47+,49-,53?/m0/s1
InChIKeyBTEXJWNPRKYYGT-FOYDDXISSA-N
MW901.09 g/mol
LogP9.13
Rot. Bonds18

About [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate

[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102166493) has the molecular formula C53H56O11S and a molecular weight of 901.09 g/mol. Its IUPAC name is [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID102166493
Molecular FormulaC53H56O11S
Molecular Weight901.09 g/mol
Exact Mass900.35
IUPAC Name[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1OC(=O)C2=C(OC3(CS2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C53H56O11S/c1-52(2,3)51(55)61-35-42-44(57-30-38-21-11-5-12-22-38)46-48(50(54)62-42)65-36-53(64-46)49(60-33-41-27-17-8-18-28-41)47(59-32-40-25-15-7-16-26-40)45(58-31-39-23-13-6-14-24-39)43(63-53)34-56-29-37-19-9-4-10-20-37/h4-28,42-45,47,49H,29-36H2,1-3H3/t42-,43-,44+,45-,47+,49-,53?/m0/s1
InChIKeyBTEXJWNPRKYYGT-FOYDDXISSA-N
XLogP9.13
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.09
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
CID 101265063
1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
CID 100942077
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 101265064
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
ethyl (6R,8R,9R,10S,11R)-9,10,11-tris(phenylmethoxy)-8-(phenylmethoxymethyl)-1,7-dioxa-2-azaspiro[5.5]undec-2-ene-3-carboxylate
CID 102416803
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294

Frequently Asked Questions

What is the IUPAC name of [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate (CID 102166493) is [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1OC(=O)C2=C(OC3(CS2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BTEXJWNPRKYYGT-FOYDDXISSA-N. The full InChI is InChI=1S/C53H56O11S/c1-52(2,3)51(55)61-35-42-44(57-30-38-21-11-5-12-22-38)46-48(50(54)62-42)65-36-53(64-46)49(60-33-41-27-17-8-18-28-41)47(59-32-40-25-15-7-16-26-40)45(58-31-39-23-13-6-14-24-39)43(63-53)34-56-29-37-19-9-4-10-20-37/h4-28,42-45,47,49H,29-36H2,1-3H3/t42-,43-,44+,45-,47+,49-,53?/m0/s1.
What are the key properties of [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate?
[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 901.09 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102166493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).