(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid

C16H28O6 — CID 86289775

IUPAC(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1
InChIKeyLNUSDHULQVPZFO-RYJVCDSQSA-N
MW316.39 g/mol
LogP1.84
Rot. Bonds10

About (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid

(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid (PubChem CID 86289775) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid.

Molecular Properties

Compound Name(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid
PubChem CID86289775
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1
InChIKeyLNUSDHULQVPZFO-RYJVCDSQSA-N
XLogP1.84
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.84
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)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid?
The IUPAC name of (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid (CID 86289775) is (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid.
What is the SMILES notation for (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid?
The canonical SMILES for (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid is C[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid?
The InChIKey is LNUSDHULQVPZFO-RYJVCDSQSA-N. The full InChI is InChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1.
What are the key properties of (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid?
(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid has a molecular weight of 316.39 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid is sourced from PubChem (CID 86289775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).