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

C18H32O6 — CID 86289690

IUPAC(E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
SMILESC[C@H](CCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h9,11,13-16,18-20H,3-8,10,12H2,1-2H3,(H,21,22)/b11-9+/t13-,14+,15-,16-,18-/m1/s1
InChIKeyKSEGTUNZXFPMMN-RSADRIIDSA-N
MW344.45 g/mol
LogP2.62
Rot. Bonds11

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

(E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid (PubChem CID 86289690) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid.

Molecular Properties

Compound Name(E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
PubChem CID86289690
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
SMILESC[C@H](CCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h9,11,13-16,18-20H,3-8,10,12H2,1-2H3,(H,21,22)/b11-9+/t13-,14+,15-,16-,18-/m1/s1
InChIKeyKSEGTUNZXFPMMN-RSADRIIDSA-N
XLogP2.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.62
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,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
The IUPAC name of (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid (CID 86289690) is (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid.
What is the SMILES notation for (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
The canonical SMILES for (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid is C[C@H](CCCCCCC/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,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
The InChIKey is KSEGTUNZXFPMMN-RSADRIIDSA-N. The full InChI is InChI=1S/C18H32O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h9,11,13-16,18-20H,3-8,10,12H2,1-2H3,(H,21,22)/b11-9+/t13-,14+,15-,16-,18-/m1/s1.
What are the key properties of (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
(E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid is sourced from PubChem (CID 86289690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).