(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid

C20H38O7 — CID 86289850

IUPAC(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H38O7/c1-15-17(22)14-18(23)20(27-15)26-12-10-8-6-4-2-3-5-7-9-11-16(21)13-19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18+,20+/m0/s1
InChIKeyOEUPNEHVNNGMKN-VAVNGKDRSA-N
MW390.52 g/mol
LogP2.60
Rot. Bonds15

About (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid

(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid (PubChem CID 86289850) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid.

Molecular Properties

Compound Name(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
PubChem CID86289850
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H38O7/c1-15-17(22)14-18(23)20(27-15)26-12-10-8-6-4-2-3-5-7-9-11-16(21)13-19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18+,20+/m0/s1
InChIKeyOEUPNEHVNNGMKN-VAVNGKDRSA-N
XLogP2.60
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.60
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)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid?
The IUPAC name of (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid (CID 86289850) is (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid.
What is the SMILES notation for (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid?
The canonical SMILES for (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid is C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid?
The InChIKey is OEUPNEHVNNGMKN-VAVNGKDRSA-N. The full InChI is InChI=1S/C20H38O7/c1-15-17(22)14-18(23)20(27-15)26-12-10-8-6-4-2-3-5-7-9-11-16(21)13-19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18+,20+/m0/s1.
What are the key properties of (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid?
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid has a molecular weight of 390.52 g/mol, XLogP of 2.60, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid is sourced from PubChem (CID 86289850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).