2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde

C17H30O4 — CID 88749682

IUPAC2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde
SMILESCCCCC(C)(C)CC=C(O)[C@H]1[C@H](CC=O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C17H30O4/c1-4-5-8-17(2,3)9-6-13(19)16-12(7-10-18)14(20)11-15(16)21/h6,10,12,14-16,19-21H,4-5,7-9,11H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKeyLKRUMNZQNXJHIM-DMRZNYOFSA-N
MW298.42 g/mol
LogP2.98
Rot. Bonds8

About 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde

2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde (PubChem CID 88749682) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde
PubChem CID88749682
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde
SMILESCCCCC(C)(C)CC=C(O)[C@H]1[C@H](CC=O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C17H30O4/c1-4-5-8-17(2,3)9-6-13(19)16-12(7-10-18)14(20)11-15(16)21/h6,10,12,14-16,19-21H,4-5,7-9,11H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKeyLKRUMNZQNXJHIM-DMRZNYOFSA-N
XLogP2.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde (CID 88749682) is 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde is CCCCC(C)(C)CC=C(O)[C@H]1[C@H](CC=O)[C@H](O)C[C@@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde?
The InChIKey is LKRUMNZQNXJHIM-DMRZNYOFSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-8-17(2,3)9-6-13(19)16-12(7-10-18)14(20)11-15(16)21/h6,10,12,14-16,19-21H,4-5,7-9,11H2,1-3H3/t12-,14-,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde?
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde has a molecular weight of 298.42 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(1-hydroxy-4,4-dimethyloct-1-enyl)cyclopentyl]acetaldehyde is sourced from PubChem (CID 88749682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).