(2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde

C9H16O4 — CID 10559509

IUPAC(2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde
SMILESCO[C@H]1O[C@H](C=O)[C@@H](OC)C[C@H]1C
InChIInChI=1S/C9H16O4/c1-6-4-7(11-2)8(5-10)13-9(6)12-3/h5-9H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyDIFNZCABFQPISA-XAVMHZPKSA-N
MW188.22 g/mol
LogP0.60
Rot. Bonds3

About (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde

(2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde (PubChem CID 10559509) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde
PubChem CID10559509
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde
SMILESCO[C@H]1O[C@H](C=O)[C@@H](OC)C[C@H]1C
InChIInChI=1S/C9H16O4/c1-6-4-7(11-2)8(5-10)13-9(6)12-3/h5-9H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyDIFNZCABFQPISA-XAVMHZPKSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde
CID 131168062
(2S,3S,4S,5R,6S)-3,4,5,6-tetramethoxyoxane-2-carbaldehyde
CID 13319182
6-Methoxy-3,4-dimethyloxane-2-carbaldehyde
CID 57884645
6-Methoxy-3,4,5-trimethyloxane-2-carbaldehyde
CID 57884646
(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxane-2-carbaldehyde
CID 58241370
Methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate
CID 58676687
Methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate
CID 58818967
3,4-Dihydroxy-6-methoxy-5-methyloxane-2-carbaldehyde
CID 59573816
(2S,4R,6R)-6-methoxy-4-methyloxane-2-carbaldehyde
CID 59821302
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxane-2-carbaldehyde
CID 88353211
(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal
CID 88610605
methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate
CID 118546381

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde (CID 10559509) is (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde is CO[C@H]1O[C@H](C=O)[C@@H](OC)C[C@H]1C.
What is the InChIKey of (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde?
The InChIKey is DIFNZCABFQPISA-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-4-7(11-2)8(5-10)13-9(6)12-3/h5-9H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde?
(2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde has a molecular weight of 188.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-3,6-dimethoxy-5-methyloxane-2-carbaldehyde is sourced from PubChem (CID 10559509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).