[(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate

C18H21NO7 — CID 71514392

IUPAC[(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate
SMILESCOc1ccc(C2=N[C@@]3([C@H](C)O2)[C@H](OC(C)=O)[C@H]2O[C@@]2(CO)[C@@H]3O)cc1
InChIInChI=1S/C18H21NO7/c1-9-18(19-15(24-9)11-4-6-12(23-3)7-5-11)14(25-10(2)21)13-17(8-20,26-13)16(18)22/h4-7,9,13-14,16,20,22H,8H2,1-3H3/t9-,13+,14+,16-,17+,18-/m0/s1
InChIKeyHKJIRDUIPRKKFR-MJKGFFQOSA-N
MW363.37 g/mol
LogP0.04
Rot. Bonds4

About [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate

[(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate (PubChem CID 71514392) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate
PubChem CID71514392
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name[(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate
SMILESCOc1ccc(C2=N[C@@]3([C@H](C)O2)[C@H](OC(C)=O)[C@H]2O[C@@]2(CO)[C@@H]3O)cc1
InChIInChI=1S/C18H21NO7/c1-9-18(19-15(24-9)11-4-6-12(23-3)7-5-11)14(25-10(2)21)13-17(8-20,26-13)16(18)22/h4-7,9,13-14,16,20,22H,8H2,1-3H3/t9-,13+,14+,16-,17+,18-/m0/s1
InChIKeyHKJIRDUIPRKKFR-MJKGFFQOSA-N
XLogP0.04
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate?
The IUPAC name of [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate (CID 71514392) is [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate.
What is the SMILES notation for [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate?
The canonical SMILES for [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate is COc1ccc(C2=N[C@@]3([C@H](C)O2)[C@H](OC(C)=O)[C@H]2O[C@@]2(CO)[C@@H]3O)cc1.
What is the InChIKey of [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate?
The InChIKey is HKJIRDUIPRKKFR-MJKGFFQOSA-N. The full InChI is InChI=1S/C18H21NO7/c1-9-18(19-15(24-9)11-4-6-12(23-3)7-5-11)14(25-10(2)21)13-17(8-20,26-13)16(18)22/h4-7,9,13-14,16,20,22H,8H2,1-3H3/t9-,13+,14+,16-,17+,18-/m0/s1.
What are the key properties of [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate?
[(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate has a molecular weight of 363.37 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S,4S,4'R,5S,5'S)-4'-hydroxy-5'-(hydroxymethyl)-2-(4-methoxyphenyl)-5-methylspiro[5H-1,3-oxazole-4,3'-6-oxabicyclo[3.1.0]hexane]-2'-yl] acetate is sourced from PubChem (CID 71514392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).