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

C24H30O9S — CID 126764299

IUPACmethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-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@@](Sc2ccc(C)cc2)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C24H30O9S/c1-6-18(30-14(3)25)22(31-15(4)26)21-17-11-20(27)32-19(17)12-24(33-21,23(28)29-5)34-16-9-7-13(2)8-10-16/h7-10,17-19,21-22H,6,11-12H2,1-5H3/t17-,18-,19-,21?,22-,24+/m1/s1
InChIKeyXVCJOKPZDRONMG-XJOKVQEDSA-N
MW494.56 g/mol
LogP2.95
Rot. Bonds8

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

methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 126764299) has the molecular formula C24H30O9S and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-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]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID126764299
Molecular FormulaC24H30O9S
Molecular Weight494.56 g/mol
Exact Mass494.16
IUPAC Namemethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-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@@](Sc2ccc(C)cc2)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C24H30O9S/c1-6-18(30-14(3)25)22(31-15(4)26)21-17-11-20(27)32-19(17)12-24(33-21,23(28)29-5)34-16-9-7-13(2)8-10-16/h7-10,17-19,21-22H,6,11-12H2,1-5H3/t17-,18-,19-,21?,22-,24+/m1/s1
InChIKeyXVCJOKPZDRONMG-XJOKVQEDSA-N
XLogP2.95
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.95
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]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-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]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 126764299) is methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-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]-6-(4-methylphenyl)sulfanyl-2-oxo-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]-6-(4-methylphenyl)sulfanyl-2-oxo-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@@](Sc2ccc(C)cc2)(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]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is XVCJOKPZDRONMG-XJOKVQEDSA-N. The full InChI is InChI=1S/C24H30O9S/c1-6-18(30-14(3)25)22(31-15(4)26)21-17-11-20(27)32-19(17)12-24(33-21,23(28)29-5)34-16-9-7-13(2)8-10-16/h7-10,17-19,21-22H,6,11-12H2,1-5H3/t17-,18-,19-,21?,22-,24+/m1/s1.
What are the key properties of methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 2.95, 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]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 126764299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).