(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde

C23H24O2S — CID 162403468

IUPAC(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde
SMILESCC1(C)C[C@@](O)(Cc2csc3ccccc23)[C@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C23H24O2S/c1-22(2)15-23(25,12-17-14-26-20-11-7-6-10-18(17)20)19(13-24)21(22)16-8-4-3-5-9-16/h3-11,13-14,19,21,25H,12,15H2,1-2H3/t19-,21-,23+/m1/s1
InChIKeyIJZGUHUVPKACIL-LSWJPFSZSA-N
MW364.51 g/mol
LogP5.20
Rot. Bonds4

About (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde

(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde (PubChem CID 162403468) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde
PubChem CID162403468
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Name(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde
SMILESCC1(C)C[C@@](O)(Cc2csc3ccccc23)[C@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C23H24O2S/c1-22(2)15-23(25,12-17-14-26-20-11-7-6-10-18(17)20)19(13-24)21(22)16-8-4-3-5-9-16/h3-11,13-14,19,21,25H,12,15H2,1-2H3/t19-,21-,23+/m1/s1
InChIKeyIJZGUHUVPKACIL-LSWJPFSZSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde with MolForge

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-2,3-dimethylcyclohexan-1-ol
CID 65154330
3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol
CID 79951470
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749239
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116604066
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
[1-(1-benzothiophen-3-ylmethyl)-3-methylcyclopentyl]methanamine
CID 65401475
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
1-(1-benzothiophen-3-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79834589
2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659440

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde?
The IUPAC name of (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde (CID 162403468) is (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde.
What is the SMILES notation for (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde?
The canonical SMILES for (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde is CC1(C)C[C@@](O)(Cc2csc3ccccc23)[C@H](C=O)[C@H]1c1ccccc1.
What is the InChIKey of (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde?
The InChIKey is IJZGUHUVPKACIL-LSWJPFSZSA-N. The full InChI is InChI=1S/C23H24O2S/c1-22(2)15-23(25,12-17-14-26-20-11-7-6-10-18(17)20)19(13-24)21(22)16-8-4-3-5-9-16/h3-11,13-14,19,21,25H,12,15H2,1-2H3/t19-,21-,23+/m1/s1.
What are the key properties of (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde?
(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde has a molecular weight of 364.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 162403468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).