5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde

C25H32O4S — CID 88953806

IUPAC5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESCCCCC(O)C(O)c1ccc(C2C(=O)CC[C@@H]2CCCc2ccc(C=O)s2)cc1
InChIInChI=1S/C25H32O4S/c1-2-3-7-23(28)25(29)19-10-8-18(9-11-19)24-17(12-15-22(24)27)5-4-6-20-13-14-21(16-26)30-20/h8-11,13-14,16-17,23-25,28-29H,2-7,12,15H2,1H3/t17-,23?,24?,25?/m0/s1
InChIKeyNGNKDMRGIFJPLW-LNPRERFQSA-N
MW428.59 g/mol
LogP5.23
Rot. Bonds11

About 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde

5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 88953806) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID88953806
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESCCCCC(O)C(O)c1ccc(C2C(=O)CC[C@@H]2CCCc2ccc(C=O)s2)cc1
InChIInChI=1S/C25H32O4S/c1-2-3-7-23(28)25(29)19-10-8-18(9-11-19)24-17(12-15-22(24)27)5-4-6-20-13-14-21(16-26)30-20/h8-11,13-14,16-17,23-25,28-29H,2-7,12,15H2,1H3/t17-,23?,24?,25?/m0/s1
InChIKeyNGNKDMRGIFJPLW-LNPRERFQSA-N
XLogP5.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 25211110
2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid
CID 71039743
methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 143942260
3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
CID 91179370
5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143727914
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one
CID 70987268
5-(6-methylheptyl)thiophene-2-carbaldehyde
CID 174915390
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355130
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid;methyl 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-3-isocyano-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-(trifluoromethylsulfonyloxy)cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 159523787
1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol
CID 59815080
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde (CID 88953806) is 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde is CCCCC(O)C(O)c1ccc(C2C(=O)CC[C@@H]2CCCc2ccc(C=O)s2)cc1.
What is the InChIKey of 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is NGNKDMRGIFJPLW-LNPRERFQSA-N. The full InChI is InChI=1S/C25H32O4S/c1-2-3-7-23(28)25(29)19-10-8-18(9-11-19)24-17(12-15-22(24)27)5-4-6-20-13-14-21(16-26)30-20/h8-11,13-14,16-17,23-25,28-29H,2-7,12,15H2,1H3/t17-,23?,24?,25?/m0/s1.
What are the key properties of 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 428.59 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88953806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).