(3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid

C18H34O7 — CID 86289819

IUPAC(3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid
SMILESC[C@H](CCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C18H34O7/c1-12(24-18-16(21)11-15(20)13(2)25-18)8-6-4-3-5-7-9-14(19)10-17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,15-,16-,18-/m1/s1
InChIKeyLOQQYUUEPVHUQQ-RDEONCLASA-N
MW362.46 g/mol
LogP1.81
Rot. Bonds12

About (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid

(3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid (PubChem CID 86289819) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid.

Molecular Properties

Compound Name(3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid
PubChem CID86289819
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name(3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid
SMILESC[C@H](CCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C18H34O7/c1-12(24-18-16(21)11-15(20)13(2)25-18)8-6-4-3-5-7-9-14(19)10-17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,15-,16-,18-/m1/s1
InChIKeyLOQQYUUEPVHUQQ-RDEONCLASA-N
XLogP1.81
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid?
The IUPAC name of (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid (CID 86289819) is (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid.
What is the SMILES notation for (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid?
The canonical SMILES for (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid is C[C@H](CCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid?
The InChIKey is LOQQYUUEPVHUQQ-RDEONCLASA-N. The full InChI is InChI=1S/C18H34O7/c1-12(24-18-16(21)11-15(20)13(2)25-18)8-6-4-3-5-7-9-14(19)10-17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,15-,16-,18-/m1/s1.
What are the key properties of (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid?
(3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid has a molecular weight of 362.46 g/mol, XLogP of 1.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid is sourced from PubChem (CID 86289819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).