methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate

C13H19NO6 — CID 146739977

IUPACmethyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILESC=C[C@H]1O[C@H](CC(=O)OC)C[C@@]2(CO2)[C@@H]1OC(=O)NC
InChIInChI=1S/C13H19NO6/c1-4-9-11(20-12(16)14-2)13(7-18-13)6-8(19-9)5-10(15)17-3/h4,8-9,11H,1,5-7H2,2-3H3,(H,14,16)/t8-,9-,11-,13-/m1/s1
InChIKeyRKINDORFSHMUFH-RUSTZOOPSA-N
MW285.30 g/mol
LogP0.39
Rot. Bonds4

About methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate

methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate (PubChem CID 146739977) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate
PubChem CID146739977
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILESC=C[C@H]1O[C@H](CC(=O)OC)C[C@@]2(CO2)[C@@H]1OC(=O)NC
InChIInChI=1S/C13H19NO6/c1-4-9-11(20-12(16)14-2)13(7-18-13)6-8(19-9)5-10(15)17-3/h4,8-9,11H,1,5-7H2,2-3H3,(H,14,16)/t8-,9-,11-,13-/m1/s1
InChIKeyRKINDORFSHMUFH-RUSTZOOPSA-N
XLogP0.39
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate with MolForge

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Related Compounds

2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide
CID 138495613
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
CID 147781571
methyl 2-(2-ethenyl-4-oxocyclopentyl)acetate
CID 14069897
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol
CID 163602408
5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
CID 134385542
(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
CID 163791917
methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
CID 123903616
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate (CID 146739977) is methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate is C=C[C@H]1O[C@H](CC(=O)OC)C[C@@]2(CO2)[C@@H]1OC(=O)NC.
What is the InChIKey of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The InChIKey is RKINDORFSHMUFH-RUSTZOOPSA-N. The full InChI is InChI=1S/C13H19NO6/c1-4-9-11(20-12(16)14-2)13(7-18-13)6-8(19-9)5-10(15)17-3/h4,8-9,11H,1,5-7H2,2-3H3,(H,14,16)/t8-,9-,11-,13-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate has a molecular weight of 285.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 146739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).