methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate

C16H28O7 — CID 23631395

IUPACmethyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
SMILESCOC[C@H](C[C@H]1O[C@H]([C@H](OC)C(=O)OC)CC(=O)C1(C)C)OC
InChIInChI=1S/C16H28O7/c1-16(2)12(17)8-11(14(21-5)15(18)22-6)23-13(16)7-10(20-4)9-19-3/h10-11,13-14H,7-9H2,1-6H3/t10-,11-,13+,14-/m0/s1
InChIKeyBVVLJHNWBGOOLA-VTPLQMEGSA-N
MW332.39 g/mol
LogP0.98
Rot. Bonds8

About methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate

methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate (PubChem CID 23631395) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
PubChem CID23631395
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Namemethyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
SMILESCOC[C@H](C[C@H]1O[C@H]([C@H](OC)C(=O)OC)CC(=O)C1(C)C)OC
InChIInChI=1S/C16H28O7/c1-16(2)12(17)8-11(14(21-5)15(18)22-6)23-13(16)7-10(20-4)9-19-3/h10-11,13-14H,7-9H2,1-6H3/t10-,11-,13+,14-/m0/s1
InChIKeyBVVLJHNWBGOOLA-VTPLQMEGSA-N
XLogP0.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate with MolForge

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Related Compounds

triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
CID 10809282
methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate
CID 10406942
3-Nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione
CID 19991266
Methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate
CID 91103077
[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate
CID 134194785
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyl)oxan-3-yl] propanoate
CID 149989563
[(3S,4S,5R)-4,5,6-tri(propanoyl)oxan-3-yl] propanoate
CID 152300100
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 158802194
2,2,9,9-Tetramethyl-4,5,6,7-tetrakis[(2-methylpropan-2-yl)oxy]decane-3,8-dione
CID 169283748
2-Methyl-1-(3,4,5-trimethoxyoxan-2-yl)butan-1-one
CID 169615098
2,2-Dimethyl-1-[3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]propan-1-one
CID 172518040
1-[(2R,3R,5S,6S)-6-(2,2-dimethylpropanoyl)-3,4,5-tris[(2-methylpropan-2-yl)oxy]oxan-2-yl]-2,2-dimethylpropan-1-one
CID 172518090

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate?
The IUPAC name of methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate (CID 23631395) is methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate.
What is the SMILES notation for methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate?
The canonical SMILES for methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate is COC[C@H](C[C@H]1O[C@H]([C@H](OC)C(=O)OC)CC(=O)C1(C)C)OC.
What is the InChIKey of methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate?
The InChIKey is BVVLJHNWBGOOLA-VTPLQMEGSA-N. The full InChI is InChI=1S/C16H28O7/c1-16(2)12(17)8-11(14(21-5)15(18)22-6)23-13(16)7-10(20-4)9-19-3/h10-11,13-14H,7-9H2,1-6H3/t10-,11-,13+,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate?
methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate has a molecular weight of 332.39 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate is sourced from PubChem (CID 23631395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).