(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid

C20H36O6 — CID 86289783

IUPAC(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17+,18+,20+/m0/s1
InChIKeyDIYWZICECWKTIT-XKCSVMQCSA-N
MW372.50 g/mol
LogP3.40
Rot. Bonds14

About (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid

(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid (PubChem CID 86289783) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid.

Molecular Properties

Compound Name(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
PubChem CID86289783
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17+,18+,20+/m0/s1
InChIKeyDIYWZICECWKTIT-XKCSVMQCSA-N
XLogP3.40
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
The IUPAC name of (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid (CID 86289783) is (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid.
What is the SMILES notation for (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
The canonical SMILES for (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid is C[C@@H]1O[C@@H](OCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
The InChIKey is DIYWZICECWKTIT-XKCSVMQCSA-N. The full InChI is InChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17+,18+,20+/m0/s1.
What are the key properties of (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid has a molecular weight of 372.50 g/mol, XLogP of 3.40, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid is sourced from PubChem (CID 86289783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).