methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C14H22O8 — CID 68548147

IUPACmethyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C(=O)OC
InChIInChI=1S/C14H22O8/c1-13(2)19-7(9(21-13)11(15)17-5)8-10(12(16)18-6)22-14(3,4)20-8/h7-10H,1-6H3/t7-,8+,9+,10-
InChIKeyZTUVBUBNNIOGIC-FIRGSJFUSA-N
MW318.32 g/mol
LogP0.37
Rot. Bonds3

About methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 68548147) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID68548147
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Namemethyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C(=O)OC
InChIInChI=1S/C14H22O8/c1-13(2)19-7(9(21-13)11(15)17-5)8-10(12(16)18-6)22-14(3,4)20-8/h7-10H,1-6H3/t7-,8+,9+,10-
InChIKeyZTUVBUBNNIOGIC-FIRGSJFUSA-N
XLogP0.37
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 68548147) is methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C(=O)OC.
What is the InChIKey of methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ZTUVBUBNNIOGIC-FIRGSJFUSA-N. The full InChI is InChI=1S/C14H22O8/c1-13(2)19-7(9(21-13)11(15)17-5)8-10(12(16)18-6)22-14(3,4)20-8/h7-10H,1-6H3/t7-,8+,9+,10-.
What are the key properties of methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-[(4R,5S)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 68548147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).