[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate

C14H24O7 — CID 54372816

IUPAC[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate
SMILESCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C14H24O7/c1-7(2)12(16)18-6-8-10-11(21-14(3,4)20-10)9(15)13(17-5)19-8/h7-11,13,15H,6H2,1-5H3/t8-,9-,10+,11-,13-/m1/s1
InChIKeyUUKHXPLEWMBRCC-BZNQNGANSA-N
MW304.34 g/mol
LogP0.44
Rot. Bonds4

About [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate

[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate (PubChem CID 54372816) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate
PubChem CID54372816
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate
SMILESCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C14H24O7/c1-7(2)12(16)18-6-8-10-11(21-14(3,4)20-10)9(15)13(17-5)19-8/h7-11,13,15H,6H2,1-5H3/t8-,9-,10+,11-,13-/m1/s1
InChIKeyUUKHXPLEWMBRCC-BZNQNGANSA-N
XLogP0.44
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate (CID 54372816) is [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate is CO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate?
The InChIKey is UUKHXPLEWMBRCC-BZNQNGANSA-N. The full InChI is InChI=1S/C14H24O7/c1-7(2)12(16)18-6-8-10-11(21-14(3,4)20-10)9(15)13(17-5)19-8/h7-11,13,15H,6H2,1-5H3/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate?
[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate has a molecular weight of 304.34 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 54372816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).