(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one

C10H18O5 — CID 146018101

IUPAC(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one
SMILESCOCCOCOC[C@H]1OC(=O)C[C@@H]1C
InChIInChI=1S/C10H18O5/c1-8-5-10(11)15-9(8)6-14-7-13-4-3-12-2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyHESKCYQPMIYCQI-DTWKUNHWSA-N
MW218.25 g/mol
LogP0.58
Rot. Bonds7

About (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one

(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one (PubChem CID 146018101) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one
PubChem CID146018101
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one
SMILESCOCCOCOC[C@H]1OC(=O)C[C@@H]1C
InChIInChI=1S/C10H18O5/c1-8-5-10(11)15-9(8)6-14-7-13-4-3-12-2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyHESKCYQPMIYCQI-DTWKUNHWSA-N
XLogP0.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-(Pivaloyloxymethyl)-4-[1,3]dioxolan-2-yldihydrofuran-2-one
CID 11219495
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11788909
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
(3R,4R)-3-fluoro-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methyloxolan-2-one
CID 57887619
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate
CID 59408202
(3R,4R,5S)-5-(butoxymethyl)-3-fluoro-4-methyloxolan-2-one
CID 68044942
ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448775
methyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448787
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
CID 143289380
ethyl (2R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methylpropanoate
CID 144602734
methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
CID 144754187
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)
CID 145498050

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one?
The IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one (CID 146018101) is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one.
What is the SMILES notation for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one?
The canonical SMILES for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one is COCCOCOC[C@H]1OC(=O)C[C@@H]1C.
What is the InChIKey of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one?
The InChIKey is HESKCYQPMIYCQI-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O5/c1-8-5-10(11)15-9(8)6-14-7-13-4-3-12-2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one?
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one has a molecular weight of 218.25 g/mol, XLogP of 0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one is sourced from PubChem (CID 146018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).