(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

C65H102O22 — CID 158614386

IUPAC(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
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.C[C@H]1CC(=O)C[C@H](C2CC2)O1
InChIInChI=1S/4C14H22O5.C9H14O2/c4*1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2;1-6-4-8(10)5-9(11-6)7-2-3-7/h4*8-12H,3-7H2,1-2H3,(H,16,17);6-7,9H,2-5H2,1H3/t8-,10+,11+,12+;8-,10+,11-,12+;8-,10-,11+,12+;8-,10-,11-,12+;6-,9+/m10100/s1
InChIKeyHXFFJISNVUAINZ-OWUKSIPSSA-N
MW1235.51 g/mol
LogP8.91
Rot. Bonds21

About (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

(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 (PubChem CID 158614386) has the molecular formula C65H102O22 and a molecular weight of 1235.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158614386
Molecular FormulaC65H102O22
Molecular Weight1235.51 g/mol
Exact Mass1234.69
IUPAC Name(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
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.C[C@H]1CC(=O)C[C@H](C2CC2)O1
InChIInChI=1S/4C14H22O5.C9H14O2/c4*1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2;1-6-4-8(10)5-9(11-6)7-2-3-7/h4*8-12H,3-7H2,1-2H3,(H,16,17);6-7,9H,2-5H2,1H3/t8-,10+,11+,12+;8-,10+,11-,12+;8-,10-,11+,12+;8-,10-,11-,12+;6-,9+/m10100/s1
InChIKeyHXFFJISNVUAINZ-OWUKSIPSSA-N
XLogP8.91
TPSA317.62 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.51
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 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

(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.C[C@H]1CC(=O)C[C@H](C2CC2)O1.
What is the InChIKey of (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?
The InChIKey is HXFFJISNVUAINZ-OWUKSIPSSA-N. The full InChI is InChI=1S/4C14H22O5.C9H14O2/c4*1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2;1-6-4-8(10)5-9(11-6)7-2-3-7/h4*8-12H,3-7H2,1-2H3,(H,16,17);6-7,9H,2-5H2,1H3/t8-,10+,11+,12+;8-,10+,11-,12+;8-,10-,11+,12+;8-,10-,11-,12+;6-,9+/m10100/s1.
What are the key properties of (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?
(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 has a molecular weight of 1235.51 g/mol, XLogP of 8.91, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158614386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).