ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate

C16H26O9 — CID 101055262

IUPACethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)[C@@H](O)[C@H]([C@H](OCOC)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H26O9/c1-5-21-15(19)10-6-9(17)12(18)14(24-10)13(22-8-20-4)11-7-23-16(2,3)25-11/h10-14,18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyOEXXBNCGHNEKLX-RYMFRWLXSA-N
MW362.38 g/mol
LogP-0.22
Rot. Bonds7

About ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate

ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate (PubChem CID 101055262) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate
PubChem CID101055262
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Nameethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)[C@@H](O)[C@H]([C@H](OCOC)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H26O9/c1-5-21-15(19)10-6-9(17)12(18)14(24-10)13(22-8-20-4)11-7-23-16(2,3)25-11/h10-14,18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyOEXXBNCGHNEKLX-RYMFRWLXSA-N
XLogP-0.22
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate?
The IUPAC name of ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate (CID 101055262) is ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate?
The canonical SMILES for ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate is CCOC(=O)[C@@H]1CC(=O)[C@@H](O)[C@H]([C@H](OCOC)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate?
The InChIKey is OEXXBNCGHNEKLX-RYMFRWLXSA-N. The full InChI is InChI=1S/C16H26O9/c1-5-21-15(19)10-6-9(17)12(18)14(24-10)13(22-8-20-4)11-7-23-16(2,3)25-11/h10-14,18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1.
What are the key properties of ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate?
ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of -0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate is sourced from PubChem (CID 101055262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).