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

C14H20O9 — CID 5231228

IUPAC(6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
SMILESCC(=O)OCC1OC2OC(C)OC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3
InChIKeyNBWFYJVPTWVPKZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.10
Rot. Bonds4

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

(6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate (PubChem CID 5231228) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate.

Molecular Properties

Compound Name(6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
PubChem CID5231228
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name(6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
SMILESCC(=O)OCC1OC2OC(C)OC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3
InChIKeyNBWFYJVPTWVPKZ-UHFFFAOYSA-N
XLogP-0.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate?
The IUPAC name of (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate (CID 5231228) is (6,7-diacetyloxy-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 (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate?
The canonical SMILES for (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate is CC(=O)OCC1OC2OC(C)OC2C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate?
The InChIKey is NBWFYJVPTWVPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3.
What are the key properties of (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate?
(6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate has a molecular weight of 332.31 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate is sourced from PubChem (CID 5231228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).