methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate

C11H20O5 — CID 11009819

IUPACmethyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate
SMILESC=C[C@@H](CC(=O)OC)C[C@@H](CO)OCOC
InChIInChI=1S/C11H20O5/c1-4-9(6-11(13)15-3)5-10(7-12)16-8-14-2/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyWBVLYTXJPCARLF-ZJUUUORDSA-N
MW232.28 g/mol
LogP0.72
Rot. Bonds9

About methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate

methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate (PubChem CID 11009819) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate.

Molecular Properties

Compound Namemethyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate
PubChem CID11009819
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Namemethyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate
SMILESC=C[C@@H](CC(=O)OC)C[C@@H](CO)OCOC
InChIInChI=1S/C11H20O5/c1-4-9(6-11(13)15-3)5-10(7-12)16-8-14-2/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyWBVLYTXJPCARLF-ZJUUUORDSA-N
XLogP0.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-Hydroxy-3-isobutoxypropyl)pent-4-enoic acid
CID 172645667
Tert-butyl 4-(2-hydroxyethoxymethyl)hept-6-enoate
CID 21738723
[(2R,3S,4S)-5-hydroxy-4-methoxy-3-(methoxymethoxy)-2-methylpentyl] hept-6-enoate
CID 88409229
[(2R,3S,4S)-4,5-dihydroxy-3-(methoxymethoxy)-2-methylpentyl] hept-6-enoate
CID 88409232
(2R)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid
CID 118175668
2-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid
CID 123703871
Methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate
CID 10241946
Methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate
CID 10398952
methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate
CID 10991484
ethyl (3R)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate
CID 14570519
ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate
CID 14570520
methyl 2-[(2S,3R,4S)-2-(acetyloxymethyl)-3-ethenyl-6-hydroxyoxan-4-yl]acetate
CID 21730062

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate?
The IUPAC name of methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate (CID 11009819) is methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate.
What is the SMILES notation for methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate?
The canonical SMILES for methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate is C=C[C@@H](CC(=O)OC)C[C@@H](CO)OCOC.
What is the InChIKey of methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate?
The InChIKey is WBVLYTXJPCARLF-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-9(6-11(13)15-3)5-10(7-12)16-8-14-2/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+/m1/s1.
What are the key properties of methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate?
methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate has a molecular weight of 232.28 g/mol, XLogP of 0.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate is sourced from PubChem (CID 11009819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).