(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde

C12H20O4 — CID 10105172

IUPAC(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=CCC[C@@H]1O
InChIInChI=1S/C12H20O4/c1-3-15-12(16-4-2)11-9(8-13)6-5-7-10(11)14/h6,8,10-12,14H,3-5,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyASJBTWCDAPJPFQ-QWRGUYRKSA-N
MW228.29 g/mol
LogP1.28
Rot. Bonds6

About (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde

(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde (PubChem CID 10105172) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
PubChem CID10105172
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=CCC[C@@H]1O
InChIInChI=1S/C12H20O4/c1-3-15-12(16-4-2)11-9(8-13)6-5-7-10(11)14/h6,8,10-12,14H,3-5,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyASJBTWCDAPJPFQ-QWRGUYRKSA-N
XLogP1.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 162870072
6-(Diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 85119588
(3aR,6aS)-2-hydroxy-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-carbaldehyde;butanedial
CID 160157002
(5S,6S)-2-butyl-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 9971134
(5S,6S)-6-(diethoxymethyl)-2-heptyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10019296
(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10083750
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 10354382
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-octylcyclohexene-1-carbaldehyde
CID 10359934
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
CID 10424788
(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
CID 15059851
(5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 102416612
6-Hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 162870071

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde (CID 10105172) is (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde is CCOC(OCC)[C@H]1C(C=O)=CCC[C@@H]1O.
What is the InChIKey of (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde?
The InChIKey is ASJBTWCDAPJPFQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-12(16-4-2)11-9(8-13)6-5-7-10(11)14/h6,8,10-12,14H,3-5,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde?
(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde has a molecular weight of 228.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde is sourced from PubChem (CID 10105172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).