[(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate

C13H20O9 — CID 11738712

IUPAC[(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@H](O)CO[C@@H]12
InChIInChI=1S/C13H20O9/c1-6(14)19-4-8-10(21-7(2)15)13(17)9(16)5-20-11(13)12(18-3)22-8/h8-12,16-17H,4-5H2,1-3H3/t8-,9-,10-,11+,12+,13+/m1/s1
InChIKeyRUWBWTMJBSWFPV-DZDPUUJWSA-N
MW320.29 g/mol
LogP-1.66
Rot. Bonds4

About [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate

[(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate (PubChem CID 11738712) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
PubChem CID11738712
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@H](O)CO[C@@H]12
InChIInChI=1S/C13H20O9/c1-6(14)19-4-8-10(21-7(2)15)13(17)9(16)5-20-11(13)12(18-3)22-8/h8-12,16-17H,4-5H2,1-3H3/t8-,9-,10-,11+,12+,13+/m1/s1
InChIKeyRUWBWTMJBSWFPV-DZDPUUJWSA-N
XLogP-1.66
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The IUPAC name of [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate (CID 11738712) is [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@H](O)CO[C@@H]12.
What is the InChIKey of [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The InChIKey is RUWBWTMJBSWFPV-DZDPUUJWSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(14)19-4-8-10(21-7(2)15)13(17)9(16)5-20-11(13)12(18-3)22-8/h8-12,16-17H,4-5H2,1-3H3/t8-,9-,10-,11+,12+,13+/m1/s1.
What are the key properties of [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
[(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate has a molecular weight of 320.29 g/mol, XLogP of -1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,5R,7S,7aR)-4-acetyloxy-3,3a-dihydroxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate is sourced from PubChem (CID 11738712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).