methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate

C14H24O5 — CID 134892643

IUPACmethyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate
SMILESCOC(=O)[C@@H](C)CC[C@@H]1C[C@H](CC(C)C)OC(=O)O1
InChIInChI=1S/C14H24O5/c1-9(2)7-12-8-11(18-14(16)19-12)6-5-10(3)13(15)17-4/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyMACMEDUZDYVEGE-TUAOUCFPSA-N
MW272.34 g/mol
LogP2.92
Rot. Bonds6

About methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate

methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate (PubChem CID 134892643) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate
PubChem CID134892643
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate
SMILESCOC(=O)[C@@H](C)CC[C@@H]1C[C@H](CC(C)C)OC(=O)O1
InChIInChI=1S/C14H24O5/c1-9(2)7-12-8-11(18-14(16)19-12)6-5-10(3)13(15)17-4/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyMACMEDUZDYVEGE-TUAOUCFPSA-N
XLogP2.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
(4r,6r)-6-{[(7r)-5,5-Dimethyl-4,6-dioxaspiro-[2.5]octan-7-yl]methyl}-4-methyltetrahydro-2h-pyran-2-one
CID 129759192
Ethyl 3,5-ethylidenedioxy-2,4-dimethylheptanoate
CID 129810135
[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate
CID 134858329
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
methyl (2R,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
CID 134899693
methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
CID 134899738
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
CID 134967116
Ethyl 2-(2-methoxy-6-propan-2-yloxan-2-yl)acetate
CID 134998976
Ethyl 2-oxo-6-pentyloxane-3-carboxylate
CID 135072464
Ethyl 1,5-dioxaspiro[5.5]undecane-9-carboxylate
CID 10561320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate?
The IUPAC name of methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate (CID 134892643) is methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate?
The canonical SMILES for methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate is COC(=O)[C@@H](C)CC[C@@H]1C[C@H](CC(C)C)OC(=O)O1.
What is the InChIKey of methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate?
The InChIKey is MACMEDUZDYVEGE-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H24O5/c1-9(2)7-12-8-11(18-14(16)19-12)6-5-10(3)13(15)17-4/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate?
methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate has a molecular weight of 272.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate is sourced from PubChem (CID 134892643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).