methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C13H16O8 — CID 169035096

IUPACmethyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(=O)O[C@H]2C([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H16O8/c1-13(2)17-5-8(21-13)10-9-6(19-12(15)20-9)4-7(18-10)11(14)16-3/h4,6,8-10H,5H2,1-3H3/t6-,8-,9-,10?/m1/s1
InChIKeyBXKKIZFUJYDGAM-XIWVQZPPSA-N
MW300.26 g/mol
LogP0.50
Rot. Bonds2

About methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 169035096) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID169035096
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Namemethyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(=O)O[C@H]2C([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H16O8/c1-13(2)17-5-8(21-13)10-9-6(19-12(15)20-9)4-7(18-10)11(14)16-3/h4,6,8-10H,5H2,1-3H3/t6-,8-,9-,10?/m1/s1
InChIKeyBXKKIZFUJYDGAM-XIWVQZPPSA-N
XLogP0.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 169035096) is methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is COC(=O)C1=C[C@H]2OC(=O)O[C@H]2C([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is BXKKIZFUJYDGAM-XIWVQZPPSA-N. The full InChI is InChI=1S/C13H16O8/c1-13(2)17-5-8(21-13)10-9-6(19-12(15)20-9)4-7(18-10)11(14)16-3/h4,6,8-10H,5H2,1-3H3/t6-,8-,9-,10?/m1/s1.
What are the key properties of methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 300.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 169035096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).