[(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate

C13H16O5 — CID 10923004

IUPAC[(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@@H]2OC(C)=C(C(C)=O)[C@@H]2O1
InChIInChI=1S/C13H16O5/c1-7(14)12-8(2)17-11-5-4-10(18-13(11)12)6-16-9(3)15/h4-5,10-11,13H,6H2,1-3H3/t10-,11-,13+/m0/s1
InChIKeyMVSXEQQWNQONTA-GMXVVIOVSA-N
MW252.27 g/mol
LogP1.13
Rot. Bonds3

About [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate

[(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate (PubChem CID 10923004) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate
PubChem CID10923004
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@@H]2OC(C)=C(C(C)=O)[C@@H]2O1
InChIInChI=1S/C13H16O5/c1-7(14)12-8(2)17-11-5-4-10(18-13(11)12)6-16-9(3)15/h4-5,10-11,13H,6H2,1-3H3/t10-,11-,13+/m0/s1
InChIKeyMVSXEQQWNQONTA-GMXVVIOVSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate with MolForge

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Related Compounds

Annularin H
CID 11423970
(2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
CID 102055875
Scirpyrane A
CID 139587156
(2S)-3-methoxy-2-(2-oxohexyl)-2H-furan-5-one
CID 163099412
3-methoxy-2-(2-oxobutyl)-2H-uran-5-one
CID 101474327
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
methyl (3aS,6aS)-5-(2-methoxy-2-oxoethyl)-3a,6a-dihydrofuro[3,2-b]furan-6-carboxylate
CID 101395708
Methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 102157244
methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate
CID 134861102
Ethyl 2-ethenyl-5-prop-2-enyl-2,3-dihydrofuran-4-carboxylate
CID 134861157
4-Carbethoxy-5-pentyl-2-vinyl-2,3-dihydrofuran
CID 20191518

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate (CID 10923004) is [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate is CC(=O)OC[C@@H]1C=C[C@@H]2OC(C)=C(C(C)=O)[C@@H]2O1.
What is the InChIKey of [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate?
The InChIKey is MVSXEQQWNQONTA-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H16O5/c1-7(14)12-8(2)17-11-5-4-10(18-13(11)12)6-16-9(3)15/h4-5,10-11,13H,6H2,1-3H3/t10-,11-,13+/m0/s1.
What are the key properties of [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate?
[(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,7aS)-3-acetyl-2-methyl-5,7a-dihydro-3aH-furo[3,2-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 10923004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).