(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid

C15H26O6 — CID 86289769

IUPAC(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1
InChIKeyCYRZSEWKKCHVSI-XHDDSBKUSA-N
MW302.37 g/mol
LogP1.45
Rot. Bonds9

About (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid

(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid (PubChem CID 86289769) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid.

Molecular Properties

Compound Name(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid
PubChem CID86289769
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1
InChIKeyCYRZSEWKKCHVSI-XHDDSBKUSA-N
XLogP1.45
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.45
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)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
The IUPAC name of (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid (CID 86289769) is (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid.
What is the SMILES notation for (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
The canonical SMILES for (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid is C[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
The InChIKey is CYRZSEWKKCHVSI-XHDDSBKUSA-N. The full InChI is InChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1.
What are the key properties of (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid is sourced from PubChem (CID 86289769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).