[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C15H22O10 — CID 11057545

IUPAC[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCOC1(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C15H22O10/c1-7(16)20-6-10-11(21-8(2)17)12(22-9(3)18)13-14(23-10)25-15(4,19-5)24-13/h10-14H,6H2,1-5H3/t10-,11-,12+,13-,14-,15?/m1/s1
InChIKeyAUVGRVGPAIFPSA-SPETUVNMSA-N
MW362.33 g/mol
LogP-0.13
Rot. Bonds5

About [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 11057545) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
PubChem CID11057545
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCOC1(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C15H22O10/c1-7(16)20-6-10-11(21-8(2)17)12(22-9(3)18)13-14(23-10)25-15(4,19-5)24-13/h10-14H,6H2,1-5H3/t10-,11-,12+,13-,14-,15?/m1/s1
InChIKeyAUVGRVGPAIFPSA-SPETUVNMSA-N
XLogP-0.13
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 11057545) is [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is COC1(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The InChIKey is AUVGRVGPAIFPSA-SPETUVNMSA-N. The full InChI is InChI=1S/C15H22O10/c1-7(16)20-6-10-11(21-8(2)17)12(22-9(3)18)13-14(23-10)25-15(4,19-5)24-13/h10-14H,6H2,1-5H3/t10-,11-,12+,13-,14-,15?/m1/s1.
What are the key properties of [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 362.33 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 11057545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).