(2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

C26H40O10 — CID 160932576

IUPAC(2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](C(=O)O)[C@@H]1CCO[C@@H](C2CC2)C1.COC(=O)C[C@@H](C(=O)O)[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/2C13H20O5/c2*1-17-12(14)7-10(13(15)16)9-4-5-18-11(6-9)8-2-3-8/h2*8-11H,2-7H2,1H3,(H,15,16)/t9-,10-,11+;9-,10-,11-/m11/s1
InChIKeySTLMHLMPDHZAMA-WNJZBEBNSA-N
MW512.60 g/mol
LogP2.91
Rot. Bonds10

About (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

(2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (PubChem CID 160932576) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
PubChem CID160932576
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name(2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](C(=O)O)[C@@H]1CCO[C@@H](C2CC2)C1.COC(=O)C[C@@H](C(=O)O)[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/2C13H20O5/c2*1-17-12(14)7-10(13(15)16)9-4-5-18-11(6-9)8-2-3-8/h2*8-11H,2-7H2,1H3,(H,15,16)/t9-,10-,11+;9-,10-,11-/m11/s1
InChIKeySTLMHLMPDHZAMA-WNJZBEBNSA-N
XLogP2.91
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate
CID 139179404
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
CID 157053037
1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
CID 157053040
(2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
CID 157073745
4-Methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid
CID 157334291
1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
CID 157369867
3-methoxybutanoic acid;(2S)-4-methoxy-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid;(2S)-4-methoxy-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid
CID 157752176
2,2-Dimethyloxan-4-ol;2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid
CID 157820766
(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
(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
CID 158463991
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
CID 158463992
(2R,6S)-2-cyclopropyl-6-methyloxan-4-one;(2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
CID 158614386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (CID 160932576) is (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@@H](C(=O)O)[C@@H]1CCO[C@@H](C2CC2)C1.COC(=O)C[C@@H](C(=O)O)[C@@H]1CCO[C@H](C2CC2)C1.
What is the InChIKey of (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is STLMHLMPDHZAMA-WNJZBEBNSA-N. The full InChI is InChI=1S/2C13H20O5/c2*1-17-12(14)7-10(13(15)16)9-4-5-18-11(6-9)8-2-3-8/h2*8-11H,2-7H2,1H3,(H,15,16)/t9-,10-,11+;9-,10-,11-/m11/s1.
What are the key properties of (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
(2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 512.60 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 160932576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).