ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate

C17H31NO7 — CID 102299806

IUPACethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC)C(OCC)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C17H31NO7/c1-8-11-18(15(19)23-10-3)14(22-9-2)13-12-24-16(4,20-6)17(5,21-7)25-13/h8,13-14H,1,9-12H2,2-7H3/t13-,14?,16-,17-/m1/s1
InChIKeyHLWSZUZCVCYJQA-KLCSZFHISA-N
MW361.44 g/mol
LogP2.13
Rot. Bonds9

About ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate

ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate (PubChem CID 102299806) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nameethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
PubChem CID102299806
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Nameethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC)C(OCC)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C17H31NO7/c1-8-11-18(15(19)23-10-3)14(22-9-2)13-12-24-16(4,20-6)17(5,21-7)25-13/h8,13-14H,1,9-12H2,2-7H3/t13-,14?,16-,17-/m1/s1
InChIKeyHLWSZUZCVCYJQA-KLCSZFHISA-N
XLogP2.13
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
The IUPAC name of ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate (CID 102299806) is ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
The canonical SMILES for ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCC)C(OCC)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
The InChIKey is HLWSZUZCVCYJQA-KLCSZFHISA-N. The full InChI is InChI=1S/C17H31NO7/c1-8-11-18(15(19)23-10-3)14(22-9-2)13-12-24-16(4,20-6)17(5,21-7)25-13/h8,13-14H,1,9-12H2,2-7H3/t13-,14?,16-,17-/m1/s1.
What are the key properties of ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate has a molecular weight of 361.44 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 102299806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).