(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid

C17H30O6 — CID 86289777

IUPAC(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C17H30O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h8,10,13-15,17-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8+/t13-,14+,15+,17+/m0/s1
InChIKeyFDWVWTCEWSMDGI-DSKDDBFVSA-N
MW330.42 g/mol
LogP2.23
Rot. Bonds11

About (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid

(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid (PubChem CID 86289777) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid.

Molecular Properties

Compound Name(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid
PubChem CID86289777
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C17H30O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h8,10,13-15,17-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8+/t13-,14+,15+,17+/m0/s1
InChIKeyFDWVWTCEWSMDGI-DSKDDBFVSA-N
XLogP2.23
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.23
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)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid?
The IUPAC name of (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid (CID 86289777) is (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid.
What is the SMILES notation for (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid?
The canonical SMILES for (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid is C[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid?
The InChIKey is FDWVWTCEWSMDGI-DSKDDBFVSA-N. The full InChI is InChI=1S/C17H30O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h8,10,13-15,17-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8+/t13-,14+,15+,17+/m0/s1.
What are the key properties of (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid?
(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid has a molecular weight of 330.42 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid is sourced from PubChem (CID 86289777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).