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

C18H32O6 — CID 86289779

IUPAC(E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h9,11,14-16,18-20H,2-8,10,12-13H2,1H3,(H,21,22)/b11-9+/t14-,15+,16+,18+/m0/s1
InChIKeyCBFGNQUTSUMTTO-XIWSQWRSSA-N
MW344.45 g/mol
LogP2.62
Rot. Bonds12

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

(E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid (PubChem CID 86289779) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid.

Molecular Properties

Compound Name(E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
PubChem CID86289779
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h9,11,14-16,18-20H,2-8,10,12-13H2,1H3,(H,21,22)/b11-9+/t14-,15+,16+,18+/m0/s1
InChIKeyCBFGNQUTSUMTTO-XIWSQWRSSA-N
XLogP2.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
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)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
The IUPAC name of (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid (CID 86289779) is (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid.
What is the SMILES notation for (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
The canonical SMILES for (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid is C[C@@H]1O[C@@H](OCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
The InChIKey is CBFGNQUTSUMTTO-XIWSQWRSSA-N. The full InChI is InChI=1S/C18H32O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h9,11,14-16,18-20H,2-8,10,12-13H2,1H3,(H,21,22)/b11-9+/t14-,15+,16+,18+/m0/s1.
What are the key properties of (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid?
(E)-12-[(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, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid is sourced from PubChem (CID 86289779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).