(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde

C11H20O5 — CID 90125447

IUPAC(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde
SMILESCCCCO[C@@H]1[C@@H](C=O)O[C@H](OC)C1(C)O
InChIInChI=1S/C11H20O5/c1-4-5-6-15-9-8(7-12)16-10(14-3)11(9,2)13/h7-10,13H,4-6H2,1-3H3/t8-,9-,10+,11?/m1/s1
InChIKeyQXMODTRHBAFESQ-NFLHVTIKSA-N
MW232.28 g/mol
LogP0.49
Rot. Bonds6

About (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde

(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde (PubChem CID 90125447) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde
PubChem CID90125447
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde
SMILESCCCCO[C@@H]1[C@@H](C=O)O[C@H](OC)C1(C)O
InChIInChI=1S/C11H20O5/c1-4-5-6-15-9-8(7-12)16-10(14-3)11(9,2)13/h7-10,13H,4-6H2,1-3H3/t8-,9-,10+,11?/m1/s1
InChIKeyQXMODTRHBAFESQ-NFLHVTIKSA-N
XLogP0.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
CID 88954386
(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde
CID 10313821
2-butoxy-4,6-dimethyloxane-3,4,5-triol
CID 162936951
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
CID 118528134
butyl 4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139997641
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(2R,3R)-5-butoxy-3-ethenyl-2,3-dimethyloxolane
CID 135009088
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
CID 141343493

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde (CID 90125447) is (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde is CCCCO[C@@H]1[C@@H](C=O)O[C@H](OC)C1(C)O.
What is the InChIKey of (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde?
The InChIKey is QXMODTRHBAFESQ-NFLHVTIKSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-5-6-15-9-8(7-12)16-10(14-3)11(9,2)13/h7-10,13H,4-6H2,1-3H3/t8-,9-,10+,11?/m1/s1.
What are the key properties of (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde?
(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 90125447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).