2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde

C23H34O5 — CID 21450054

IUPAC2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
SMILESCC(O)(CCC1C(OC2CCCCO2)CC(O)C1CC=O)Cc1ccccc1
InChIInChI=1S/C23H34O5/c1-23(26,16-17-7-3-2-4-8-17)12-10-19-18(11-13-24)20(25)15-21(19)28-22-9-5-6-14-27-22/h2-4,7-8,13,18-22,25-26H,5-6,9-12,14-16H2,1H3
InChIKeyNWMOOTUBHFSGJD-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.26
Rot. Bonds9

About 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde

2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde (PubChem CID 21450054) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
PubChem CID21450054
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
SMILESCC(O)(CCC1C(OC2CCCCO2)CC(O)C1CC=O)Cc1ccccc1
InChIInChI=1S/C23H34O5/c1-23(26,16-17-7-3-2-4-8-17)12-10-19-18(11-13-24)20(25)15-21(19)28-22-9-5-6-14-27-22/h2-4,7-8,13,18-22,25-26H,5-6,9-12,14-16H2,1H3
InChIKeyNWMOOTUBHFSGJD-UHFFFAOYSA-N
XLogP3.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde (CID 21450054) is 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde is CC(O)(CCC1C(OC2CCCCO2)CC(O)C1CC=O)Cc1ccccc1.
What is the InChIKey of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
The InChIKey is NWMOOTUBHFSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-23(26,16-17-7-3-2-4-8-17)12-10-19-18(11-13-24)20(25)15-21(19)28-22-9-5-6-14-27-22/h2-4,7-8,13,18-22,25-26H,5-6,9-12,14-16H2,1H3.
What are the key properties of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde has a molecular weight of 390.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde is sourced from PubChem (CID 21450054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).