2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid

C22H40O11 — CID 18631380

IUPAC2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-4-5-6-7-8-9-12(23)13(21(29)30)19-20(17(27)15(25)10(2)31-19)33-22-18(28)16(26)14(24)11(3)32-22/h10-20,22-28H,4-9H2,1-3H3,(H,29,30)/t10-,11-,12?,13?,14-,15-,16+,17+,18+,19-,20+,22-/m0/s1
InChIKeyFFNLVGDZQIHNAB-PPICSBKWSA-N
MW480.55 g/mol
LogP-0.87
Rot. Bonds11

About 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid

2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid (PubChem CID 18631380) has the molecular formula C22H40O11 and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
PubChem CID18631380
Molecular FormulaC22H40O11
Molecular Weight480.55 g/mol
Exact Mass480.26
IUPAC Name2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-4-5-6-7-8-9-12(23)13(21(29)30)19-20(17(27)15(25)10(2)31-19)33-22-18(28)16(26)14(24)11(3)32-22/h10-20,22-28H,4-9H2,1-3H3,(H,29,30)/t10-,11-,12?,13?,14-,15-,16+,17+,18+,19-,20+,22-/m0/s1
InChIKeyFFNLVGDZQIHNAB-PPICSBKWSA-N
XLogP-0.87
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid?
The IUPAC name of 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid (CID 18631380) is 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid?
The canonical SMILES for 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid is CCCCCCCC(O)C(C(=O)O)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid?
The InChIKey is FFNLVGDZQIHNAB-PPICSBKWSA-N. The full InChI is InChI=1S/C22H40O11/c1-4-5-6-7-8-9-12(23)13(21(29)30)19-20(17(27)15(25)10(2)31-19)33-22-18(28)16(26)14(24)11(3)32-22/h10-20,22-28H,4-9H2,1-3H3,(H,29,30)/t10-,11-,12?,13?,14-,15-,16+,17+,18+,19-,20+,22-/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid?
2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid has a molecular weight of 480.55 g/mol, XLogP of -0.87, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid is sourced from PubChem (CID 18631380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).