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

C19H34O11 — CID 70870619

IUPAC2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid
SMILESCC1O[C@@H](OC(C)(C)COCC2(O)CC(O)C(CC(=O)O)C(O)C2)C(O)C(O)[C@@H]1O
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)/t9?,10?,11?,12?,14-,15?,16?,17+,19?/m1/s1
InChIKeyFPHNGCNUIWYRFJ-VQXDXDKVSA-N
MW438.47 g/mol
LogP-2.04
Rot. Bonds8

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

2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid (PubChem CID 70870619) 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-[(2S,5S)-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-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid
PubChem CID70870619
Molecular FormulaC19H34O11
Molecular Weight438.47 g/mol
Exact Mass438.21
IUPAC Name2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid
SMILESCC1O[C@@H](OC(C)(C)COCC2(O)CC(O)C(CC(=O)O)C(O)C2)C(O)C(O)[C@@H]1O
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)/t9?,10?,11?,12?,14-,15?,16?,17+,19?/m1/s1
InChIKeyFPHNGCNUIWYRFJ-VQXDXDKVSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-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-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid (CID 70870619) is 2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-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-[(2S,5S)-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-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid is CC1O[C@@H](OC(C)(C)COCC2(O)CC(O)C(CC(=O)O)C(O)C2)C(O)C(O)[C@@H]1O.
What is the InChIKey of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid?
The InChIKey is FPHNGCNUIWYRFJ-VQXDXDKVSA-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)/t9?,10?,11?,12?,14-,15?,16?,17+,19?/m1/s1.
What are the key properties of 2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid?
2-[2,4,6-trihydroxy-4-[[2-methyl-2-[(2S,5S)-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-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropoxy]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 70870619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).