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

C12H17O7- — CID 123367396

IUPAC(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
SMILES[CH2-]C1OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2O1
InChIInChI=1S/C12H17O7/c1-5-9(16-6(2)13)10(17-7(3)14)11-12(15-5)19-8(4)18-11/h5,8-12H,4H2,1-3H3/q-1
InChIKeyCGJMLRUEXMZBFG-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.17
Rot. Bonds2

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

(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate (PubChem CID 123367396) has the molecular formula C12H17O7- and a molecular weight of 273.26 g/mol. Its IUPAC name is (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
PubChem CID123367396
Molecular FormulaC12H17O7-
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
SMILES[CH2-]C1OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2O1
InChIInChI=1S/C12H17O7/c1-5-9(16-6(2)13)10(17-7(3)14)11-12(15-5)19-8(4)18-11/h5,8-12H,4H2,1-3H3/q-1
InChIKeyCGJMLRUEXMZBFG-UHFFFAOYSA-N
XLogP0.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate?
The IUPAC name of (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate (CID 123367396) is (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate.
What is the SMILES notation for (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate?
The canonical SMILES for (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate is [CH2-]C1OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2O1.
What is the InChIKey of (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate?
The InChIKey is CGJMLRUEXMZBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O7/c1-5-9(16-6(2)13)10(17-7(3)14)11-12(15-5)19-8(4)18-11/h5,8-12H,4H2,1-3H3/q-1.
What are the key properties of (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate?
(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate has a molecular weight of 273.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate is sourced from PubChem (CID 123367396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).