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

C17H24O11 — CID 45482115

IUPAC[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-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(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]12
InChIInChI=1S/C17H24O11/c1-8(18)23-6-12-14(26-10(3)20)17(28-11(4)21)13(25-9(2)19)7-24-15(17)16(22-5)27-12/h12-16H,6-7H2,1-5H3/t12-,13+,14-,15+,16+,17+/m1/s1
InChIKeyYPNHDPUGTBBDTP-DZTUFKMZSA-N
MW404.37 g/mol
LogP-0.52
Rot. Bonds6

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

[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate (PubChem CID 45482115) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
PubChem CID45482115
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-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(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]12
InChIInChI=1S/C17H24O11/c1-8(18)23-6-12-14(26-10(3)20)17(28-11(4)21)13(25-9(2)19)7-24-15(17)16(22-5)27-12/h12-16H,6-7H2,1-5H3/t12-,13+,14-,15+,16+,17+/m1/s1
InChIKeyYPNHDPUGTBBDTP-DZTUFKMZSA-N
XLogP-0.52
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-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 [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The IUPAC name of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate (CID 45482115) is [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-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(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]12.
What is the InChIKey of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The InChIKey is YPNHDPUGTBBDTP-DZTUFKMZSA-N. The full InChI is InChI=1S/C17H24O11/c1-8(18)23-6-12-14(26-10(3)20)17(28-11(4)21)13(25-9(2)19)7-24-15(17)16(22-5)27-12/h12-16H,6-7H2,1-5H3/t12-,13+,14-,15+,16+,17+/m1/s1.
What are the key properties of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate has a molecular weight of 404.37 g/mol, XLogP of -0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate is sourced from PubChem (CID 45482115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).