(1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol

C25H34O3S — CID 143727982

IUPAC(1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol
SMILESC=C(O)c1ccc(CCCC[C@@H]2[C@@H](COc3cccc(CC)c3)[C@H](O)C[C@H]2C)s1
InChIInChI=1S/C25H34O3S/c1-4-19-8-7-9-20(15-19)28-16-23-22(17(2)14-24(23)27)11-6-5-10-21-12-13-25(29-21)18(3)26/h7-9,12-13,15,17,22-24,26-27H,3-6,10-11,14,16H2,1-2H3/t17-,22+,23-,24-/m1/s1
InChIKeyYLKVQEAZSGNSRQ-TXCSNJEZSA-N
MW414.61 g/mol
LogP6.26
Rot. Bonds10

About (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol

(1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol (PubChem CID 143727982) has the molecular formula C25H34O3S and a molecular weight of 414.61 g/mol. Its IUPAC name is (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol
PubChem CID143727982
Molecular FormulaC25H34O3S
Molecular Weight414.61 g/mol
Exact Mass414.22
IUPAC Name(1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol
SMILESC=C(O)c1ccc(CCCC[C@@H]2[C@@H](COc3cccc(CC)c3)[C@H](O)C[C@H]2C)s1
InChIInChI=1S/C25H34O3S/c1-4-19-8-7-9-20(15-19)28-16-23-22(17(2)14-24(23)27)11-6-5-10-21-12-13-25(29-21)18(3)26/h7-9,12-13,15,17,22-24,26-27H,3-6,10-11,14,16H2,1-2H3/t17-,22+,23-,24-/m1/s1
InChIKeyYLKVQEAZSGNSRQ-TXCSNJEZSA-N
XLogP6.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375988
5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 67211994
dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 123734924
5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184485
5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 24969104
5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 126685133
1-(cyclohexylmethoxy)-3-ethylbenzene
CID 64765854
3-[(3-ethylphenoxy)methyl]azetidine
CID 70653754
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
CID 126685136
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol?
The IUPAC name of (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol (CID 143727982) is (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol is C=C(O)c1ccc(CCCC[C@@H]2[C@@H](COc3cccc(CC)c3)[C@H](O)C[C@H]2C)s1.
What is the InChIKey of (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol?
The InChIKey is YLKVQEAZSGNSRQ-TXCSNJEZSA-N. The full InChI is InChI=1S/C25H34O3S/c1-4-19-8-7-9-20(15-19)28-16-23-22(17(2)14-24(23)27)11-6-5-10-21-12-13-25(29-21)18(3)26/h7-9,12-13,15,17,22-24,26-27H,3-6,10-11,14,16H2,1-2H3/t17-,22+,23-,24-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol?
(1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol has a molecular weight of 414.61 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-2-[(3-ethylphenoxy)methyl]-3-[4-[5-(1-hydroxyethenyl)thiophen-2-yl]butyl]-4-methylcyclopentan-1-ol is sourced from PubChem (CID 143727982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).