trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol

C21H27ClO3S — CID 155328491

IUPACtrans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol
SMILESCc1cc(C(O)CC[C@H]2CC[C@@H](O)C2COc2ccc(Cl)c(C)c2)cs1
InChIInChI=1S/C21H27ClO3S/c1-13-9-17(5-6-19(13)22)25-11-18-15(4-8-21(18)24)3-7-20(23)16-10-14(2)26-12-16/h5-6,9-10,12,15,18,20-21,23-24H,3-4,7-8,11H2,1-2H3/t15-,18?,20?,21+/m0/s1
InChIKeyCKKZMEFXDXUQSF-GKPRVSMESA-N
MW394.96 g/mol
LogP5.30
Rot. Bonds7

About trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol

trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol (PubChem CID 155328491) has the molecular formula C21H27ClO3S and a molecular weight of 394.96 g/mol. Its IUPAC name is trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol
PubChem CID155328491
Molecular FormulaC21H27ClO3S
Molecular Weight394.96 g/mol
Exact Mass394.14
IUPAC Nametrans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol
SMILESCc1cc(C(O)CC[C@H]2CC[C@@H](O)C2COc2ccc(Cl)c(C)c2)cs1
InChIInChI=1S/C21H27ClO3S/c1-13-9-17(5-6-19(13)22)25-11-18-15(4-8-21(18)24)3-7-20(23)16-10-14(2)26-12-16/h5-6,9-10,12,15,18,20-21,23-24H,3-4,7-8,11H2,1-2H3/t15-,18?,20?,21+/m0/s1
InChIKeyCKKZMEFXDXUQSF-GKPRVSMESA-N
XLogP5.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol (CID 155328491) is trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol is Cc1cc(C(O)CC[C@H]2CC[C@@H](O)C2COc2ccc(Cl)c(C)c2)cs1.
What is the InChIKey of trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol?
The InChIKey is CKKZMEFXDXUQSF-GKPRVSMESA-N. The full InChI is InChI=1S/C21H27ClO3S/c1-13-9-17(5-6-19(13)22)25-11-18-15(4-8-21(18)24)3-7-20(23)16-10-14(2)26-12-16/h5-6,9-10,12,15,18,20-21,23-24H,3-4,7-8,11H2,1-2H3/t15-,18?,20?,21+/m0/s1.
What are the key properties of trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol?
trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol has a molecular weight of 394.96 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol is sourced from PubChem (CID 155328491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).