methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate

C13H20O6 — CID 127041404

IUPACmethyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate
SMILESCOC(=O)[C@H](C)CC[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20O6/c1-7(12(17)19-3)4-5-13(18)9(14)6-8(2)10(15)11(13)16/h6-7,10-11,15-16,18H,4-5H2,1-3H3/t7-,10-,11-,13-/m1/s1
InChIKeyYYHLRTDGNHDAMG-GDECHXLSSA-N
MW272.30 g/mol
LogP-0.44
Rot. Bonds4

About methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate

methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate (PubChem CID 127041404) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate
PubChem CID127041404
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate
SMILESCOC(=O)[C@H](C)CC[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20O6/c1-7(12(17)19-3)4-5-13(18)9(14)6-8(2)10(15)11(13)16/h6-7,10-11,15-16,18H,4-5H2,1-3H3/t7-,10-,11-,13-/m1/s1
InChIKeyYYHLRTDGNHDAMG-GDECHXLSSA-N
XLogP-0.44
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate?
The IUPAC name of methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate (CID 127041404) is methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate.
What is the SMILES notation for methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate?
The canonical SMILES for methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate is COC(=O)[C@H](C)CC[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate?
The InChIKey is YYHLRTDGNHDAMG-GDECHXLSSA-N. The full InChI is InChI=1S/C13H20O6/c1-7(12(17)19-3)4-5-13(18)9(14)6-8(2)10(15)11(13)16/h6-7,10-11,15-16,18H,4-5H2,1-3H3/t7-,10-,11-,13-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate?
methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate has a molecular weight of 272.30 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoate is sourced from PubChem (CID 127041404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).