3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid

C22H34O10 — CID 163018562

IUPAC3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,14-,15-,18-,19+,20-,21-/m1/s1
InChIKeyIXYCPAHOLNUOGS-WCYHFLJESA-N
MW458.50 g/mol
LogP0.56
Rot. Bonds9

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 163018562) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid
PubChem CID163018562
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,14-,15-,18-,19+,20-,21-/m1/s1
InChIKeyIXYCPAHOLNUOGS-WCYHFLJESA-N
XLogP0.56
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid with MolForge

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Related Compounds

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CID 53355122

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 163018562) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid is CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid?
The InChIKey is IXYCPAHOLNUOGS-WCYHFLJESA-N. The full InChI is InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,14-,15-,18-,19+,20-,21-/m1/s1.
What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 458.50 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163018562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).