(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one

C14H26O5 — CID 144528479

IUPAC(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
SMILESCC(=O)CCCC[C@@H](C)OC1OC(C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C14H26O5/c1-9(15)6-4-5-7-10(2)18-14-13(17)8-12(16)11(3)19-14/h10-14,16-17H,4-8H2,1-3H3/t10-,11?,12-,13+,14?/m1/s1
InChIKeyVMUQMCYANUIXIR-HUEPFSFMSA-N
MW274.36 g/mol
LogP1.40
Rot. Bonds7

About (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one

(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one (PubChem CID 144528479) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one.

Molecular Properties

Compound Name(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
PubChem CID144528479
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
SMILESCC(=O)CCCC[C@@H](C)OC1OC(C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C14H26O5/c1-9(15)6-4-5-7-10(2)18-14-13(17)8-12(16)11(3)19-14/h10-14,16-17H,4-8H2,1-3H3/t10-,11?,12-,13+,14?/m1/s1
InChIKeyVMUQMCYANUIXIR-HUEPFSFMSA-N
XLogP1.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one with MolForge

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Related Compounds

(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide
CID 118797965
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(2R,3R,5R,6S)-2-[(2R)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]oxy-6-methyloxane-3,5-diol
CID 11682306
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
(10R)-10-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid
CID 71261896
(10R)-10-[(2R,3S,5R)-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-N-(2-hydroxyethyl)undecanamide
CID 144528408
(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
CID 167492292

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one?
The IUPAC name of (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one (CID 144528479) is (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one.
What is the SMILES notation for (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one?
The canonical SMILES for (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one is CC(=O)CCCC[C@@H](C)OC1OC(C)[C@H](O)C[C@@H]1O.
What is the InChIKey of (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one?
The InChIKey is VMUQMCYANUIXIR-HUEPFSFMSA-N. The full InChI is InChI=1S/C14H26O5/c1-9(15)6-4-5-7-10(2)18-14-13(17)8-12(16)11(3)19-14/h10-14,16-17H,4-8H2,1-3H3/t10-,11?,12-,13+,14?/m1/s1.
What are the key properties of (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one?
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one has a molecular weight of 274.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one is sourced from PubChem (CID 144528479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).