(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid

C19H36O7 — CID 86289820

IUPAC(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid
SMILESC[C@H](CCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1
InChIKeyARJGFPSUJRWUSF-CQQDWVGSSA-N
MW376.49 g/mol
LogP2.20
Rot. Bonds13

About (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid

(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid (PubChem CID 86289820) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid.

Molecular Properties

Compound Name(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid
PubChem CID86289820
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid
SMILESC[C@H](CCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1
InChIKeyARJGFPSUJRWUSF-CQQDWVGSSA-N
XLogP2.20
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.20
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,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid?
The IUPAC name of (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid (CID 86289820) is (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid.
What is the SMILES notation for (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid?
The canonical SMILES for (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid is C[C@H](CCCCCCCC[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,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid?
The InChIKey is ARJGFPSUJRWUSF-CQQDWVGSSA-N. The full InChI is InChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1.
What are the key properties of (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid?
(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid has a molecular weight of 376.49 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid is sourced from PubChem (CID 86289820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).