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

C18H26O9 — CID 58153192

IUPACmethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-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@](C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C18H26O9/c1-6-12(24-9(2)19)16(25-10(3)20)15-11-7-14(21)26-13(11)8-18(4,27-15)17(22)23-5/h11-13,15-16H,6-8H2,1-5H3/t11-,12-,13-,15?,16-,18+/m1/s1
InChIKeyCTGQQPQAAHUESW-FISPFPTOSA-N
MW386.40 g/mol
LogP0.91
Rot. Bonds6

About methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-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-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 58153192) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-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-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID58153192
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Namemethyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-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@](C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C18H26O9/c1-6-12(24-9(2)19)16(25-10(3)20)15-11-7-14(21)26-13(11)8-18(4,27-15)17(22)23-5/h11-13,15-16H,6-8H2,1-5H3/t11-,12-,13-,15?,16-,18+/m1/s1
InChIKeyCTGQQPQAAHUESW-FISPFPTOSA-N
XLogP0.91
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-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-methyl-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-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 58153192) is methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-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-methyl-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-methyl-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@](C)(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-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is CTGQQPQAAHUESW-FISPFPTOSA-N. The full InChI is InChI=1S/C18H26O9/c1-6-12(24-9(2)19)16(25-10(3)20)15-11-7-14(21)26-13(11)8-18(4,27-15)17(22)23-5/h11-13,15-16H,6-8H2,1-5H3/t11-,12-,13-,15?,16-,18+/m1/s1.
What are the key properties of methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-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-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 58153192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).