[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid

C20H34O8 — CID 159941161

IUPAC[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid
SMILESCC(=O)O[C@H]1CCO[C@@H](C)[C@@H]1C.COC(=O)CC(C(=O)O)[C@@H]1CCO[C@@H](C)C1
InChIInChI=1S/C11H18O5.C9H16O3/c1-7-5-8(3-4-16-7)9(11(13)14)6-10(12)15-2;1-6-7(2)11-5-4-9(6)12-8(3)10/h7-9H,3-6H2,1-2H3,(H,13,14);6-7,9H,4-5H2,1-3H3/t7-,8+,9?;6-,7-,9-/m00/s1
InChIKeyOAXASIKABLLICX-CSRJJEAUSA-N
MW402.48 g/mol
LogP2.43
Rot. Bonds5

About [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid

[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid (PubChem CID 159941161) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid
PubChem CID159941161
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid
SMILESCC(=O)O[C@H]1CCO[C@@H](C)[C@@H]1C.COC(=O)CC(C(=O)O)[C@@H]1CCO[C@@H](C)C1
InChIInChI=1S/C11H18O5.C9H16O3/c1-7-5-8(3-4-16-7)9(11(13)14)6-10(12)15-2;1-6-7(2)11-5-4-9(6)12-8(3)10/h7-9H,3-6H2,1-2H3,(H,13,14);6-7,9H,4-5H2,1-3H3/t7-,8+,9?;6-,7-,9-/m00/s1
InChIKeyOAXASIKABLLICX-CSRJJEAUSA-N
XLogP2.43
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 139091020
3-[[4-Acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate
CID 23397752
3-[[4-Acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid
CID 23397753
4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid
CID 58498767
4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid
CID 58498773
1-O-ethyl 4-O-methyl 2-[(2S,4R)-2-methyloxan-4-yl]butanedioate
CID 58498808
2-(2,2-Dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid
CID 58501712
1-O-ethyl 4-O-methyl 2-[(2S,4S)-2-methyloxan-4-yl]butanedioate
CID 58516336
methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate
CID 59646351
3-[3,7-Dihydroxy-9-(2-oxooxan-3-yl)nonyl]oxan-2-one
CID 59659579
3-[3,6-Dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one
CID 59659642
methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate
CID 59704293

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid?
The IUPAC name of [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid (CID 159941161) is [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid?
The canonical SMILES for [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid is CC(=O)O[C@H]1CCO[C@@H](C)[C@@H]1C.COC(=O)CC(C(=O)O)[C@@H]1CCO[C@@H](C)C1.
What is the InChIKey of [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid?
The InChIKey is OAXASIKABLLICX-CSRJJEAUSA-N. The full InChI is InChI=1S/C11H18O5.C9H16O3/c1-7-5-8(3-4-16-7)9(11(13)14)6-10(12)15-2;1-6-7(2)11-5-4-9(6)12-8(3)10/h7-9H,3-6H2,1-2H3,(H,13,14);6-7,9H,4-5H2,1-3H3/t7-,8+,9?;6-,7-,9-/m00/s1.
What are the key properties of [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid?
[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid has a molecular weight of 402.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159941161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).