2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid

C19H34O11 — CID 75218343

IUPAC2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid
SMILESCC1OC(OC(C)(C)COCC2(O)CC(O)C(CC(=O)O)C(O)C2)C(O)C(O)C1O
InChIInChI=1S/C19H34O11/c1-9-14(24)15(25)16(26)17(29-9)30-18(2,3)7-28-8-19(27)5-11(20)10(4-13(22)23)12(21)6-19/h9-12,14-17,20-21,24-27H,4-8H2,1-3H3,(H,22,23)
InChIKeyFPHNGCNUIWYRFJ-UHFFFAOYSA-N
MW438.47 g/mol
LogP-2.04
Rot. Bonds8

About 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid

2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid (PubChem CID 75218343) has the molecular formula C19H34O11 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid
PubChem CID75218343
Molecular FormulaC19H34O11
Molecular Weight438.47 g/mol
Exact Mass438.21
IUPAC Name2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid
SMILESCC1OC(OC(C)(C)COCC2(O)CC(O)C(CC(=O)O)C(O)C2)C(O)C(O)C1O
InChIInChI=1S/C19H34O11/c1-9-14(24)15(25)16(26)17(29-9)30-18(2,3)7-28-8-19(27)5-11(20)10(4-13(22)23)12(21)6-19/h9-12,14-17,20-21,24-27H,4-8H2,1-3H3,(H,22,23)
InChIKeyFPHNGCNUIWYRFJ-UHFFFAOYSA-N
XLogP-2.04
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 5-2.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 10996846
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-dodecyltetradecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-dodecyltetradecanoate
CID 46194005
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 46194006
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate
CID 46194134
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate
CID 46194135
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
CID 46194260
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate
CID 46195663
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate
CID 46195802
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
CID 46195803

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid (CID 75218343) is 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid is CC1OC(OC(C)(C)COCC2(O)CC(O)C(CC(=O)O)C(O)C2)C(O)C(O)C1O.
What is the InChIKey of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid?
The InChIKey is FPHNGCNUIWYRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O11/c1-9-14(24)15(25)16(26)17(29-9)30-18(2,3)7-28-8-19(27)5-11(20)10(4-13(22)23)12(21)6-19/h9-12,14-17,20-21,24-27H,4-8H2,1-3H3,(H,22,23).
What are the key properties of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid?
2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid has a molecular weight of 438.47 g/mol, XLogP of -2.04, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trihydroxy-4-[[2-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropoxy]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 75218343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).