(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate

C26H44O10 — CID 158428854

IUPAC(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)C1C[C@@H](C)O[C@H](C)C1.COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C14H24O5.C12H20O5/c1-5-18-14(16)12(8-13(15)17-4)11-6-9(2)19-10(3)7-11;1-7-4-9(5-8(2)17-7)10(12(14)15)6-11(13)16-3/h9-12H,5-8H2,1-4H3;7-10H,4-6H2,1-3H3,(H,14,15)/t9-,10-,12+;7-,8-,10+/m11/s1
InChIKeyHBKCCGBQVDGKTA-IGACTRRBSA-N
MW516.63 g/mol
LogP3.39
Rot. Bonds9

About (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate

(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate (PubChem CID 158428854) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
PubChem CID158428854
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)C1C[C@@H](C)O[C@H](C)C1.COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C14H24O5.C12H20O5/c1-5-18-14(16)12(8-13(15)17-4)11-6-9(2)19-10(3)7-11;1-7-4-9(5-8(2)17-7)10(12(14)15)6-11(13)16-3/h9-12H,5-8H2,1-4H3;7-10H,4-6H2,1-3H3,(H,14,15)/t9-,10-,12+;7-,8-,10+/m11/s1
InChIKeyHBKCCGBQVDGKTA-IGACTRRBSA-N
XLogP3.39
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

Acaranoic acid
CID 101967122
(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 139091020
3-Furanacetic acid, 5-decyltetrahydro-alpha-methyl-2-oxo-
CID 587547
6-Decyl-3-methyl-2-oxooxane-4-carboxylic acid
CID 162918335
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate
CID 23560390
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate (CID 158428854) is (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate is CCOC(=O)[C@@H](CC(=O)OC)C1C[C@@H](C)O[C@H](C)C1.COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
The InChIKey is HBKCCGBQVDGKTA-IGACTRRBSA-N. The full InChI is InChI=1S/C14H24O5.C12H20O5/c1-5-18-14(16)12(8-13(15)17-4)11-6-9(2)19-10(3)7-11;1-7-4-9(5-8(2)17-7)10(12(14)15)6-11(13)16-3/h9-12H,5-8H2,1-4H3;7-10H,4-6H2,1-3H3,(H,14,15)/t9-,10-,12+;7-,8-,10+/m11/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate has a molecular weight of 516.63 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate is sourced from PubChem (CID 158428854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).