(2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one

C20H34O3 — CID 24861954

IUPAC(2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one
SMILESCC[C@H]1C[C@@H](C)[C@](O)(/C=C/C(C)=C/[C@H](C)[C@H](O)CC)[C@H](C)C1=O
InChIInChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3/b10-9+,13-11+/t14-,15+,16+,17-,18+,20+/m0/s1
InChIKeyJSPPQWVTDRBUIB-QYIUIDRUSA-N
MW322.49 g/mol
LogP3.90
Rot. Bonds6

About (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one

(2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one (PubChem CID 24861954) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one
PubChem CID24861954
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one
SMILESCC[C@H]1C[C@@H](C)[C@](O)(/C=C/C(C)=C/[C@H](C)[C@H](O)CC)[C@H](C)C1=O
InChIInChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3/b10-9+,13-11+/t14-,15+,16+,17-,18+,20+/m0/s1
InChIKeyJSPPQWVTDRBUIB-QYIUIDRUSA-N
XLogP3.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one?
The IUPAC name of (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one (CID 24861954) is (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one?
The canonical SMILES for (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one is CC[C@H]1C[C@@H](C)[C@](O)(/C=C/C(C)=C/[C@H](C)[C@H](O)CC)[C@H](C)C1=O.
What is the InChIKey of (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one?
The InChIKey is JSPPQWVTDRBUIB-QYIUIDRUSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3/b10-9+,13-11+/t14-,15+,16+,17-,18+,20+/m0/s1.
What are the key properties of (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one?
(2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one has a molecular weight of 322.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 24861954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).