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

C27H40O6 — CID 88826697

IUPAC2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
SMILESO=CCC1C(O)CC(OC2CCCCO2)C1CCC(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C27H40O6/c28-15-14-22-23(25(19-24(22)29)33-27-11-5-7-17-31-27)13-12-21(18-20-8-2-1-3-9-20)32-26-10-4-6-16-30-26/h1-3,8-9,15,21-27,29H,4-7,10-14,16-19H2
InChIKeyMJFUIXQKLACGJO-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.42
Rot. Bonds11

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

2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde (PubChem CID 88826697) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
PubChem CID88826697
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
SMILESO=CCC1C(O)CC(OC2CCCCO2)C1CCC(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C27H40O6/c28-15-14-22-23(25(19-24(22)29)33-27-11-5-7-17-31-27)13-12-21(18-20-8-2-1-3-9-20)32-26-10-4-6-16-30-26/h1-3,8-9,15,21-27,29H,4-7,10-14,16-19H2
InChIKeyMJFUIXQKLACGJO-UHFFFAOYSA-N
XLogP4.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
CID 11330416
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
CID 173446357
2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
CID 88796166
3-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)hexyl]cyclopentyl]propane-1,2-diol
CID 21057340
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57255292
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
CID 70390140
2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 173451889
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde (CID 88826697) is 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde is O=CCC1C(O)CC(OC2CCCCO2)C1CCC(Cc1ccccc1)OC1CCCCO1.
What is the InChIKey of 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde?
The InChIKey is MJFUIXQKLACGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c28-15-14-22-23(25(19-24(22)29)33-27-11-5-7-17-31-27)13-12-21(18-20-8-2-1-3-9-20)32-26-10-4-6-16-30-26/h1-3,8-9,15,21-27,29H,4-7,10-14,16-19H2.
What are the key properties of 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde?
2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde has a molecular weight of 460.61 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 88826697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).