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

C10H15NO4 — CID 138495613

IUPAC2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide
SMILESC=C[C@H]1O[C@H](CC(N)=O)C[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C10H15NO4/c1-2-7-9(13)10(5-14-10)4-6(15-7)3-8(11)12/h2,6-7,9,13H,1,3-5H2,(H2,11,12)/t6-,7-,9-,10-/m1/s1
InChIKeyHBIGWWPSIFKROU-KHUVANEUSA-N
MW213.23 g/mol
LogP-0.66
Rot. Bonds3

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

2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide (PubChem CID 138495613) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide
PubChem CID138495613
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide
SMILESC=C[C@H]1O[C@H](CC(N)=O)C[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C10H15NO4/c1-2-7-9(13)10(5-14-10)4-6(15-7)3-8(11)12/h2,6-7,9,13H,1,3-5H2,(H2,11,12)/t6-,7-,9-,10-/m1/s1
InChIKeyHBIGWWPSIFKROU-KHUVANEUSA-N
XLogP-0.66
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide?
The IUPAC name of 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide (CID 138495613) is 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide?
The canonical SMILES for 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide is C=C[C@H]1O[C@H](CC(N)=O)C[C@@]2(CO2)[C@@H]1O.
What is the InChIKey of 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide?
The InChIKey is HBIGWWPSIFKROU-KHUVANEUSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-7-9(13)10(5-14-10)4-6(15-7)3-8(11)12/h2,6-7,9,13H,1,3-5H2,(H2,11,12)/t6-,7-,9-,10-/m1/s1.
What are the key properties of 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide?
2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide has a molecular weight of 213.23 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide is sourced from PubChem (CID 138495613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).