(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

C56H88O20 — CID 157073745

IUPAC(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
SMILESCOC(=O)C[C@H](C(=O)O)[C@@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@@H]1C[C@H](C)O[C@@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@H](C)O[C@@H](C2CC2)C1
InChIInChI=1S/4C14H22O5/c4*1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2/h4*8-12H,3-7H2,1-2H3,(H,16,17)/t8-,10+,11+,12+;8-,10+,11-,12+;8-,10-,11+,12+;8-,10-,11-,12+/m1010/s1
InChIKeyACSPRSUMSDQIST-UKSMQUMQSA-N
MW1081.30 g/mol
LogP7.38
Rot. Bonds20

About (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

(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 (PubChem CID 157073745) has the molecular formula C56H88O20 and a molecular weight of 1081.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157073745
Molecular FormulaC56H88O20
Molecular Weight1081.30 g/mol
Exact Mass1080.59
IUPAC Name(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
SMILESCOC(=O)C[C@H](C(=O)O)[C@@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@@H]1C[C@H](C)O[C@@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@H](C)O[C@@H](C2CC2)C1
InChIInChI=1S/4C14H22O5/c4*1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2/h4*8-12H,3-7H2,1-2H3,(H,16,17)/t8-,10+,11+,12+;8-,10+,11-,12+;8-,10-,11+,12+;8-,10-,11-,12+/m1010/s1
InChIKeyACSPRSUMSDQIST-UKSMQUMQSA-N
XLogP7.38
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.30
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
(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
(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 159447980
(2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
CID 160932575
(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
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
CID 161081471
1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
CID 161147680

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)C[C@H](C(=O)O)[C@@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@@H]1C[C@H](C)O[C@@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@H](C)O[C@@H](C2CC2)C1.
What is the InChIKey of (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?
The InChIKey is ACSPRSUMSDQIST-UKSMQUMQSA-N. The full InChI is InChI=1S/4C14H22O5/c4*1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2/h4*8-12H,3-7H2,1-2H3,(H,16,17)/t8-,10+,11+,12+;8-,10+,11-,12+;8-,10-,11+,12+;8-,10-,11-,12+/m1010/s1.
What are the key properties of (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?
(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 has a molecular weight of 1081.30 g/mol, XLogP of 7.38, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157073745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).