(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde

C10H18O6 — CID 88954386

IUPAC(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
SMILESCCCCOC1C(O)[C@H](O)OC(C=O)[C@H]1O
InChIInChI=1S/C10H18O6/c1-2-3-4-15-9-7(12)6(5-11)16-10(14)8(9)13/h5-10,12-14H,2-4H2,1H3/t6?,7-,8?,9?,10-/m1/s1
InChIKeyCZALUVUVKCNCHI-AZKXTHKGSA-N
MW234.25 g/mol
LogP-1.19
Rot. Bonds5

About (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde

(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde (PubChem CID 88954386) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
PubChem CID88954386
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
SMILESCCCCOC1C(O)[C@H](O)OC(C=O)[C@H]1O
InChIInChI=1S/C10H18O6/c1-2-3-4-15-9-7(12)6(5-11)16-10(14)8(9)13/h5-10,12-14H,2-4H2,1H3/t6?,7-,8?,9?,10-/m1/s1
InChIKeyCZALUVUVKCNCHI-AZKXTHKGSA-N
XLogP-1.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde 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

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde
CID 91133806
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
CID 158362143
CID 158362143
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde?
The IUPAC name of (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde (CID 88954386) is (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde.
What is the SMILES notation for (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde?
The canonical SMILES for (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde is CCCCOC1C(O)[C@H](O)OC(C=O)[C@H]1O.
What is the InChIKey of (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde?
The InChIKey is CZALUVUVKCNCHI-AZKXTHKGSA-N. The full InChI is InChI=1S/C10H18O6/c1-2-3-4-15-9-7(12)6(5-11)16-10(14)8(9)13/h5-10,12-14H,2-4H2,1H3/t6?,7-,8?,9?,10-/m1/s1.
What are the key properties of (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde?
(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde has a molecular weight of 234.25 g/mol, XLogP of -1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 88954386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).