methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C23H28O9S — CID 126764303

IUPACmethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](Sc2ccccc2)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C23H28O9S/c1-5-17(29-13(2)24)21(30-14(3)25)20-16-11-19(26)31-18(16)12-23(32-20,22(27)28-4)33-15-9-7-6-8-10-15/h6-10,16-18,20-21H,5,11-12H2,1-4H3/t16-,17-,18-,20?,21-,23+/m1/s1
InChIKeyWDJCCIHYHHBBMM-OHPQEDPASA-N
MW480.54 g/mol
LogP2.64
Rot. Bonds8

About methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 126764303) has the molecular formula C23H28O9S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID126764303
Molecular FormulaC23H28O9S
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Namemethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](Sc2ccccc2)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C23H28O9S/c1-5-17(29-13(2)24)21(30-14(3)25)20-16-11-19(26)31-18(16)12-23(32-20,22(27)28-4)33-15-9-7-6-8-10-15/h6-10,16-18,20-21H,5,11-12H2,1-4H3/t16-,17-,18-,20?,21-,23+/m1/s1
InChIKeyWDJCCIHYHHBBMM-OHPQEDPASA-N
XLogP2.64
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-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 (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 126764303) is methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](Sc2ccccc2)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is WDJCCIHYHHBBMM-OHPQEDPASA-N. The full InChI is InChI=1S/C23H28O9S/c1-5-17(29-13(2)24)21(30-14(3)25)20-16-11-19(26)31-18(16)12-23(32-20,22(27)28-4)33-15-9-7-6-8-10-15/h6-10,16-18,20-21H,5,11-12H2,1-4H3/t16-,17-,18-,20?,21-,23+/m1/s1.
What are the key properties of methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 126764303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).