(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde

C17H30O4 — CID 10424788

IUPAC(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
SMILESCCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O)CC1
InChIInChI=1S/C17H30O4/c1-4-7-8-9-13-10-11-15(19)16(14(13)12-18)17(20-5-2)21-6-3/h12,15-17,19H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyKCSTVRRBMXXOMP-HOTGVXAUSA-N
MW298.42 g/mol
LogP3.23
Rot. Bonds10

About (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde

(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde (PubChem CID 10424788) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
PubChem CID10424788
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
SMILESCCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O)CC1
InChIInChI=1S/C17H30O4/c1-4-7-8-9-13-10-11-15(19)16(14(13)12-18)17(20-5-2)21-6-3/h12,15-17,19H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyKCSTVRRBMXXOMP-HOTGVXAUSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(Diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 85119588
(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)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde
CID 10044695
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-pentylcyclohexene-1-carbaldehyde
CID 10070298
(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10083750
(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 10105172
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-octylcyclohexene-1-carbaldehyde
CID 10253469
(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)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
CID 10386182
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
CID 10388549

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde (CID 10424788) is (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde is CCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O)CC1.
What is the InChIKey of (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde?
The InChIKey is KCSTVRRBMXXOMP-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-7-8-9-13-10-11-15(19)16(14(13)12-18)17(20-5-2)21-6-3/h12,15-17,19H,4-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde?
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde has a molecular weight of 298.42 g/mol, XLogP of 3.23, 10 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-hydroxy-2-pentylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 10424788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).