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

C13H22O7 — CID 10989899

IUPACmethyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O7/c1-12(2)17-6-7(18-12)8(14)9-10(11(15)16-5)20-13(3,4)19-9/h7-10,14H,6H2,1-5H3/t7-,8-,9+,10-/m1/s1
InChIKeyJWBXOIYFNJODEY-DOLQZWNJSA-N
MW290.31 g/mol
LogP0.19
Rot. Bonds3

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

methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10989899) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10989899
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namemethyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O7/c1-12(2)17-6-7(18-12)8(14)9-10(11(15)16-5)20-13(3,4)19-9/h7-10,14H,6H2,1-5H3/t7-,8-,9+,10-/m1/s1
InChIKeyJWBXOIYFNJODEY-DOLQZWNJSA-N
XLogP0.19
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10989899) is methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is JWBXOIYFNJODEY-DOLQZWNJSA-N. The full InChI is InChI=1S/C13H22O7/c1-12(2)17-6-7(18-12)8(14)9-10(11(15)16-5)20-13(3,4)19-9/h7-10,14H,6H2,1-5H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10989899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).