(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid

C20H36O6 — CID 86289694

IUPAC(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
SMILESC[C@H](CCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1
InChIKeyVZEGHYGOTDETNP-VKEQHCKMSA-N
MW372.50 g/mol
LogP3.40
Rot. Bonds13

About (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid

(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid (PubChem CID 86289694) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid.

Molecular Properties

Compound Name(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
PubChem CID86289694
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
SMILESC[C@H](CCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1
InChIKeyVZEGHYGOTDETNP-VKEQHCKMSA-N
XLogP3.40
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
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,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
The IUPAC name of (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid (CID 86289694) is (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid.
What is the SMILES notation for (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
The canonical SMILES for (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid is C[C@H](CCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
The InChIKey is VZEGHYGOTDETNP-VKEQHCKMSA-N. The full InChI is InChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1.
What are the key properties of (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid?
(E,13R)-13-[(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, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid is sourced from PubChem (CID 86289694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).