methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate

C10H16O5 — CID 101194926

IUPACmethyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)O[C@@H](C)C1=O
InChIInChI=1S/C10H16O5/c1-6-9(12)7(5-8(11)13-4)15-10(2,3)14-6/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyKBJVRSJUKCTELW-BQBZGAKWSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds2

About methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate

methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate (PubChem CID 101194926) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
PubChem CID101194926
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)O[C@@H](C)C1=O
InChIInChI=1S/C10H16O5/c1-6-9(12)7(5-8(11)13-4)15-10(2,3)14-6/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyKBJVRSJUKCTELW-BQBZGAKWSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate
CID 139265982
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
methyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11253244
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
2-(2-methoxyethoxy)ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 21356677
methyl 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 71507461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate (CID 101194926) is methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate is COC(=O)C[C@@H]1OC(C)(C)O[C@@H](C)C1=O.
What is the InChIKey of methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate?
The InChIKey is KBJVRSJUKCTELW-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16O5/c1-6-9(12)7(5-8(11)13-4)15-10(2,3)14-6/h6-7H,5H2,1-4H3/t6-,7-/m0/s1.
What are the key properties of methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate?
methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 101194926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).