(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol

C16H32O3 — CID 163584230

IUPAC(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol
SMILESCCCCCCCO[C@@H]1OC(CC)[C@@H](C)[C@H](C)C1O
InChIInChI=1S/C16H32O3/c1-5-7-8-9-10-11-18-16-15(17)13(4)12(3)14(6-2)19-16/h12-17H,5-11H2,1-4H3/t12-,13-,14?,15?,16+/m0/s1
InChIKeyGKDAAMQLLGSTJF-RKVQBDSKSA-N
MW272.43 g/mol
LogP3.74
Rot. Bonds8

About (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol

(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol (PubChem CID 163584230) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol
PubChem CID163584230
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol
SMILESCCCCCCCO[C@@H]1OC(CC)[C@@H](C)[C@H](C)C1O
InChIInChI=1S/C16H32O3/c1-5-7-8-9-10-11-18-16-15(17)13(4)12(3)14(6-2)19-16/h12-17H,5-11H2,1-4H3/t12-,13-,14?,15?,16+/m0/s1
InChIKeyGKDAAMQLLGSTJF-RKVQBDSKSA-N
XLogP3.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol
CID 163489480
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol?
The IUPAC name of (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol (CID 163584230) is (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol.
What is the SMILES notation for (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol?
The canonical SMILES for (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol is CCCCCCCO[C@@H]1OC(CC)[C@@H](C)[C@H](C)C1O.
What is the InChIKey of (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol?
The InChIKey is GKDAAMQLLGSTJF-RKVQBDSKSA-N. The full InChI is InChI=1S/C16H32O3/c1-5-7-8-9-10-11-18-16-15(17)13(4)12(3)14(6-2)19-16/h12-17H,5-11H2,1-4H3/t12-,13-,14?,15?,16+/m0/s1.
What are the key properties of (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol?
(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol has a molecular weight of 272.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol is sourced from PubChem (CID 163584230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).