4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol

C14H28O6 — CID 102320502

IUPAC4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol
SMILESCOC[C@H]1O[C@@H](CCCCO)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C14H28O6/c1-16-9-11-13(18-3)14(19-4)12(17-2)10(20-11)7-5-6-8-15/h10-15H,5-9H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyAPLXXOUHGCPQMN-RYMFRWLXSA-N
MW292.37 g/mol
LogP0.61
Rot. Bonds9

About 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol

4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol (PubChem CID 102320502) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol
PubChem CID102320502
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol
SMILESCOC[C@H]1O[C@@H](CCCCO)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C14H28O6/c1-16-9-11-13(18-3)14(19-4)12(17-2)10(20-11)7-5-6-8-15/h10-15H,5-9H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyAPLXXOUHGCPQMN-RYMFRWLXSA-N
XLogP0.61
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol with MolForge

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Related Compounds

octyl beta-D-glucopyranoside
CID 62852
Octyl glucopyranoside
CID 62080
Nonyl beta-D-glucopyranoside
CID 155448
Octyl Beta-D-Galactopyranoside
CID 9549264
C-beta-D-xylopyranoside-2-hydroxypropane
CID 16666733
(2S,4S,5R,6R,8S)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
CID 9549760
octyl alpha-D-mannopyranoside
CID 10957294
B-2-Octylglucoside
CID 445463
(2S,5R,7R,9R,10S)-7-(2-hydroxyethyl)-2-methyl-1,6-dioxaspiro[4.5]decane-9,10-diol
CID 16746177
(+)-(2R,5S,7R,9R,10S)-7-(2-Hydroxyethyl)-2-methyl-1,6-dioxaspiro[4.5]decane-9,10-diol
CID 9549809
(2S,4S,5R,6S,8S)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
CID 9549941
(+)-(2S,4R,5S,6S,8S)-2-(2-Hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
CID 16746173

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol?
The IUPAC name of 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol (CID 102320502) is 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol?
The canonical SMILES for 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol is COC[C@H]1O[C@@H](CCCCO)[C@@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol?
The InChIKey is APLXXOUHGCPQMN-RYMFRWLXSA-N. The full InChI is InChI=1S/C14H28O6/c1-16-9-11-13(18-3)14(19-4)12(17-2)10(20-11)7-5-6-8-15/h10-15H,5-9H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1.
What are the key properties of 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol?
4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol has a molecular weight of 292.37 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol is sourced from PubChem (CID 102320502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).