methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C28H39FO11S — CID 102131690

IUPACmethyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(SC23CC4CC(CC(C4)C2)C3)C[C@H](OC(C)=O)[C@@H](F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C28H39FO11S/c1-14(30)36-13-22(38-16(3)32)24(39-17(4)33)25-23(29)21(37-15(2)31)12-28(40-25,26(34)35-5)41-27-9-18-6-19(10-27)8-20(7-18)11-27/h18-25H,6-13H2,1-5H3/t18?,19?,20?,21-,22+,23+,24+,25+,27?,28+/m0/s1
InChIKeyHJWAEOCWOMFPMK-RGMRIWPQSA-N
MW602.67 g/mol
LogP3.04
Rot. Bonds10

About methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 102131690) has the molecular formula C28H39FO11S and a molecular weight of 602.67 g/mol. Its IUPAC name is methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID102131690
Molecular FormulaC28H39FO11S
Molecular Weight602.67 g/mol
Exact Mass602.22
IUPAC Namemethyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(SC23CC4CC(CC(C4)C2)C3)C[C@H](OC(C)=O)[C@@H](F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C28H39FO11S/c1-14(30)36-13-22(38-16(3)32)24(39-17(4)33)25-23(29)21(37-15(2)31)12-28(40-25,26(34)35-5)41-27-9-18-6-19(10-27)8-20(7-18)11-27/h18-25H,6-13H2,1-5H3/t18?,19?,20?,21-,22+,23+,24+,25+,27?,28+/m0/s1
InChIKeyHJWAEOCWOMFPMK-RGMRIWPQSA-N
XLogP3.04
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 102131690) is methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(SC23CC4CC(CC(C4)C2)C3)C[C@H](OC(C)=O)[C@@H](F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is HJWAEOCWOMFPMK-RGMRIWPQSA-N. The full InChI is InChI=1S/C28H39FO11S/c1-14(30)36-13-22(38-16(3)32)24(39-17(4)33)25-23(29)21(37-15(2)31)12-28(40-25,26(34)35-5)41-27-9-18-6-19(10-27)8-20(7-18)11-27/h18-25H,6-13H2,1-5H3/t18?,19?,20?,21-,22+,23+,24+,25+,27?,28+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 602.67 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 102131690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).