2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde

C24H40O7 — CID 173451889

IUPAC2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
SMILESCOCCCC(C=CC1C(OC2CCCCO2)CC(O)C1CC=O)OC1CCCCO1
InChIInChI=1S/C24H40O7/c1-27-14-6-7-18(30-23-8-2-4-15-28-23)10-11-20-19(12-13-25)21(26)17-22(20)31-24-9-3-5-16-29-24/h10-11,13,18-24,26H,2-9,12,14-17H2,1H3
InChIKeyCEYURMLUSDTDAG-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.38
Rot. Bonds12

About 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde

2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde (PubChem CID 173451889) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
PubChem CID173451889
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
SMILESCOCCCC(C=CC1C(OC2CCCCO2)CC(O)C1CC=O)OC1CCCCO1
InChIInChI=1S/C24H40O7/c1-27-14-6-7-18(30-23-8-2-4-15-28-23)10-11-20-19(12-13-25)21(26)17-22(20)31-24-9-3-5-16-29-24/h10-11,13,18-24,26H,2-9,12,14-17H2,1H3
InChIKeyCEYURMLUSDTDAG-UHFFFAOYSA-N
XLogP3.38
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylcarbamate
CID 57146715
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
CID 15518062
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 57266860
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075
(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-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 57099136
7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
CID 57065071
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one
CID 22827804
8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate
CID 57081316

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde (CID 173451889) is 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde is COCCCC(C=CC1C(OC2CCCCO2)CC(O)C1CC=O)OC1CCCCO1.
What is the InChIKey of 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
The InChIKey is CEYURMLUSDTDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7/c1-27-14-6-7-18(30-23-8-2-4-15-28-23)10-11-20-19(12-13-25)21(26)17-22(20)31-24-9-3-5-16-29-24/h10-11,13,18-24,26H,2-9,12,14-17H2,1H3.
What are the key properties of 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde?
2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde has a molecular weight of 440.58 g/mol, XLogP of 3.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde is sourced from PubChem (CID 173451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).