(E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid

C19H34O6 — CID 86289692

IUPAC(E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
SMILESC[C@H](CCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H34O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h10,12,14-17,19-21H,3-9,11,13H2,1-2H3,(H,22,23)/b12-10+/t14-,15+,16-,17-,19-/m1/s1
InChIKeyXUGAOOQYBZSMCP-ZXSNAGKJSA-N
MW358.48 g/mol
LogP3.01
Rot. Bonds12

About (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid

(E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid (PubChem CID 86289692) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid.

Molecular Properties

Compound Name(E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
PubChem CID86289692
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name(E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
SMILESC[C@H](CCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H34O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h10,12,14-17,19-21H,3-9,11,13H2,1-2H3,(H,22,23)/b12-10+/t14-,15+,16-,17-,19-/m1/s1
InChIKeyXUGAOOQYBZSMCP-ZXSNAGKJSA-N
XLogP3.01
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
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,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
The IUPAC name of (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid (CID 86289692) is (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid.
What is the SMILES notation for (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
The canonical SMILES for (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid is C[C@H](CCCCCCCC/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,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
The InChIKey is XUGAOOQYBZSMCP-ZXSNAGKJSA-N. The full InChI is InChI=1S/C19H34O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h10,12,14-17,19-21H,3-9,11,13H2,1-2H3,(H,22,23)/b12-10+/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid?
(E,12R)-12-[(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, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid is sourced from PubChem (CID 86289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).