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

C13H18O8 — CID 174067152

IUPACmethyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(=O)OC2C([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H18O8/c1-13(2)17-5-8(21-13)10-9-6(19-12(15)20-9)4-7(18-10)11(14)16-3/h6-10H,4-5H2,1-3H3/t6-,7-,8-,9?,10?/m1/s1
InChIKeyRTLGQDSTKSBYPA-URVMSGBZSA-N
MW302.28 g/mol
LogP0.37
Rot. Bonds2

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

methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 174067152) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID174067152
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Namemethyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(=O)OC2C([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H18O8/c1-13(2)17-5-8(21-13)10-9-6(19-12(15)20-9)4-7(18-10)11(14)16-3/h6-10H,4-5H2,1-3H3/t6-,7-,8-,9?,10?/m1/s1
InChIKeyRTLGQDSTKSBYPA-URVMSGBZSA-N
XLogP0.37
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-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 (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 174067152) is methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is COC(=O)[C@H]1C[C@H]2OC(=O)OC2C([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is RTLGQDSTKSBYPA-URVMSGBZSA-N. The full InChI is InChI=1S/C13H18O8/c1-13(2)17-5-8(21-13)10-9-6(19-12(15)20-9)4-7(18-10)11(14)16-3/h6-10H,4-5H2,1-3H3/t6-,7-,8-,9?,10?/m1/s1.
What are the key properties of methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 174067152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).