(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one

C15H26O5 — CID 167492292

IUPAC(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
SMILESCCC(=O)/C=C/CCC(C)O[C@@H]1OC(C)[C@H](O)CC1O
InChIInChI=1S/C15H26O5/c1-4-12(16)8-6-5-7-10(2)19-15-14(18)9-13(17)11(3)20-15/h6,8,10-11,13-15,17-18H,4-5,7,9H2,1-3H3/b8-6+/t10?,11?,13-,14?,15-/m1/s1
InChIKeyJALYGJCFEJVEKG-PCTFLSGASA-N
MW286.37 g/mol
LogP1.56
Rot. Bonds7

About (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one

(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one (PubChem CID 167492292) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one.

Molecular Properties

Compound Name(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
PubChem CID167492292
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
SMILESCCC(=O)/C=C/CCC(C)O[C@@H]1OC(C)[C@H](O)CC1O
InChIInChI=1S/C15H26O5/c1-4-12(16)8-6-5-7-10(2)19-15-14(18)9-13(17)11(3)20-15/h6,8,10-11,13-15,17-18H,4-5,7,9H2,1-3H3/b8-6+/t10?,11?,13-,14?,15-/m1/s1
InChIKeyJALYGJCFEJVEKG-PCTFLSGASA-N
XLogP1.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
(E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155735475
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
(E,6R)-6-[(3R,6S)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155725437
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 175257334
cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326811
2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155384317
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
CID 167631360
pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326813

Frequently Asked Questions

What is the IUPAC name of (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one?
The IUPAC name of (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one (CID 167492292) is (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one.
What is the SMILES notation for (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one?
The canonical SMILES for (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one is CCC(=O)/C=C/CCC(C)O[C@@H]1OC(C)[C@H](O)CC1O.
What is the InChIKey of (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one?
The InChIKey is JALYGJCFEJVEKG-PCTFLSGASA-N. The full InChI is InChI=1S/C15H26O5/c1-4-12(16)8-6-5-7-10(2)19-15-14(18)9-13(17)11(3)20-15/h6,8,10-11,13-15,17-18H,4-5,7,9H2,1-3H3/b8-6+/t10?,11?,13-,14?,15-/m1/s1.
What are the key properties of (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one?
(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one has a molecular weight of 286.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one is sourced from PubChem (CID 167492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).