ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate

C15H28O7 — CID 11537049

IUPACethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate
SMILESCCOC(=O)[C@H](CC)[C@@H](O)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C15H28O7/c1-7-10(13(17)20-8-2)12(16)11-9-21-14(3,18-5)15(4,19-6)22-11/h10-12,16H,7-9H2,1-6H3/t10-,11+,12-,14-,15-/m1/s1
InChIKeyPJWUXYVDURULFV-BUONHZGMSA-N
MW320.38 g/mol
LogP1.08
Rot. Bonds7

About ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate

ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate (PubChem CID 11537049) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate
PubChem CID11537049
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Nameethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate
SMILESCCOC(=O)[C@H](CC)[C@@H](O)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C15H28O7/c1-7-10(13(17)20-8-2)12(16)11-9-21-14(3,18-5)15(4,19-6)22-11/h10-12,16H,7-9H2,1-6H3/t10-,11+,12-,14-,15-/m1/s1
InChIKeyPJWUXYVDURULFV-BUONHZGMSA-N
XLogP1.08
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate?
The IUPAC name of ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate (CID 11537049) is ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate is CCOC(=O)[C@H](CC)[C@@H](O)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate?
The InChIKey is PJWUXYVDURULFV-BUONHZGMSA-N. The full InChI is InChI=1S/C15H28O7/c1-7-10(13(17)20-8-2)12(16)11-9-21-14(3,18-5)15(4,19-6)22-11/h10-12,16H,7-9H2,1-6H3/t10-,11+,12-,14-,15-/m1/s1.
What are the key properties of ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate?
ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate has a molecular weight of 320.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(R)-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-hydroxymethyl]butanoate is sourced from PubChem (CID 11537049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).