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

C12H18O6 — CID 127041090

IUPAC(2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid
SMILESCC1=CC(=O)[C@](O)(CC[C@@H](C)C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H18O6/c1-6(11(16)17)3-4-12(18)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,9-,10-,12-/m1/s1
InChIKeyKBOKFMMFNBVWFW-XYHAGOFUSA-N
MW258.27 g/mol
LogP-0.53
Rot. Bonds4

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

(2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid (PubChem CID 127041090) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid
PubChem CID127041090
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid
SMILESCC1=CC(=O)[C@](O)(CC[C@@H](C)C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H18O6/c1-6(11(16)17)3-4-12(18)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,9-,10-,12-/m1/s1
InChIKeyKBOKFMMFNBVWFW-XYHAGOFUSA-N
XLogP-0.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid?
The IUPAC name of (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid (CID 127041090) is (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid is CC1=CC(=O)[C@](O)(CC[C@@H](C)C(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid?
The InChIKey is KBOKFMMFNBVWFW-XYHAGOFUSA-N. The full InChI is InChI=1S/C12H18O6/c1-6(11(16)17)3-4-12(18)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,9-,10-,12-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid?
(2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid is sourced from PubChem (CID 127041090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).