[5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate

C17H23ClO5 — CID 89356808

IUPAC[5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate
SMILESCOC1C(OC(=O)CCl)CCC2(CO2)C1C1=C(CC=C(C)C)O1
InChIInChI=1S/C17H23ClO5/c1-10(2)4-5-11-16(23-11)14-15(20-3)12(22-13(19)8-18)6-7-17(14)9-21-17/h4,12,14-15H,5-9H2,1-3H3
InChIKeyRCYCXDMDXIYLOO-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.93
Rot. Bonds6

About [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate

[5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate (PubChem CID 89356808) has the molecular formula C17H23ClO5 and a molecular weight of 342.82 g/mol. Its IUPAC name is [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate.

Molecular Properties

Compound Name[5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate
PubChem CID89356808
Molecular FormulaC17H23ClO5
Molecular Weight342.82 g/mol
Exact Mass342.12
IUPAC Name[5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate
SMILESCOC1C(OC(=O)CCl)CCC2(CO2)C1C1=C(CC=C(C)C)O1
InChIInChI=1S/C17H23ClO5/c1-10(2)4-5-11-16(23-11)14-15(20-3)12(22-13(19)8-18)6-7-17(14)9-21-17/h4,12,14-15H,5-9H2,1-3H3
InChIKeyRCYCXDMDXIYLOO-UHFFFAOYSA-N
XLogP2.93
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate
CID 89154713
[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 169150406
10-O-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 1-O-methyl decanedioate
CID 88931311
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate
CID 158489485
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2,2-dimethylpropanoate
CID 58630479
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(4-chloroanilino)acetate
CID 10275662
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-oxopropylamino)acetate
CID 23547015
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
CID 58680456
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(tert-butylamino)acetate
CID 10294128
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(pentylamino)acetate
CID 23547027
2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
CID 159132695

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate?
The IUPAC name of [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate (CID 89356808) is [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate.
What is the SMILES notation for [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate?
The canonical SMILES for [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate is COC1C(OC(=O)CCl)CCC2(CO2)C1C1=C(CC=C(C)C)O1.
What is the InChIKey of [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate?
The InChIKey is RCYCXDMDXIYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5/c1-10(2)4-5-11-16(23-11)14-15(20-3)12(22-13(19)8-18)6-7-17(14)9-21-17/h4,12,14-15H,5-9H2,1-3H3.
What are the key properties of [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate?
[5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate has a molecular weight of 342.82 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[3-(3-methylbut-2-enyl)oxiren-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-chloroacetate is sourced from PubChem (CID 89356808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).