methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C38H38O8S — CID 101383912

IUPACmethyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@@H](C(=O)OC)[C@@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H38O8S/c1-3-47-37-35(43-23-26-16-8-5-9-17-26)32(42-22-25-14-6-4-7-15-25)33(34(45-37)36(39)41-2)46-38(40)44-24-31-29-20-12-10-18-27(29)28-19-11-13-21-30(28)31/h4-21,31-35,37H,3,22-24H2,1-2H3/t32-,33-,34+,35+,37-/m0/s1
InChIKeyOUBGYHHBAHLBTG-DOURSOTQSA-N
MW654.78 g/mol
LogP7.14
Rot. Bonds12

About methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 101383912) has the molecular formula C38H38O8S and a molecular weight of 654.78 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID101383912
Molecular FormulaC38H38O8S
Molecular Weight654.78 g/mol
Exact Mass654.23
IUPAC Namemethyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@@H](C(=O)OC)[C@@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H38O8S/c1-3-47-37-35(43-23-26-16-8-5-9-17-26)32(42-22-25-14-6-4-7-15-25)33(34(45-37)36(39)41-2)46-38(40)44-24-31-29-20-12-10-18-27(29)28-19-11-13-21-30(28)31/h4-21,31-35,37H,3,22-24H2,1-2H3/t32-,33-,34+,35+,37-/m0/s1
InChIKeyOUBGYHHBAHLBTG-DOURSOTQSA-N
XLogP7.14
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 161127711
[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 155886627
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 102071523
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11456129
[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 71245068

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 101383912) is methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate is CCS[C@@H]1O[C@@H](C(=O)OC)[C@@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is OUBGYHHBAHLBTG-DOURSOTQSA-N. The full InChI is InChI=1S/C38H38O8S/c1-3-47-37-35(43-23-26-16-8-5-9-17-26)32(42-22-25-14-6-4-7-15-25)33(34(45-37)36(39)41-2)46-38(40)44-24-31-29-20-12-10-18-27(29)28-19-11-13-21-30(28)31/h4-21,31-35,37H,3,22-24H2,1-2H3/t32-,33-,34+,35+,37-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 654.78 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 101383912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).