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

C19H34O6 — CID 86289781

IUPAC(E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H34O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h10,12,15-17,19-21H,2-9,11,13-14H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+/m0/s1
InChIKeyDEQPIGLSNWHDFR-VATKAKJBSA-N
MW358.48 g/mol
LogP3.01
Rot. Bonds13

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

(E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid (PubChem CID 86289781) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid.

Molecular Properties

Compound Name(E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
PubChem CID86289781
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name(E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H34O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h10,12,15-17,19-21H,2-9,11,13-14H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+/m0/s1
InChIKeyDEQPIGLSNWHDFR-VATKAKJBSA-N
XLogP3.01
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.01
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)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
The IUPAC name of (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid (CID 86289781) is (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid.
What is the SMILES notation for (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
The canonical SMILES for (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid is C[C@@H]1O[C@@H](OCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
The InChIKey is DEQPIGLSNWHDFR-VATKAKJBSA-N. The full InChI is InChI=1S/C19H34O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h10,12,15-17,19-21H,2-9,11,13-14H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+/m0/s1.
What are the key properties of (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
(E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid is sourced from PubChem (CID 86289781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).