(1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol

C26H34Cl2O3S — CID 143611529

IUPAC(1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol
SMILESC=C(OC(C)C)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(CO)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C26H34Cl2O3S/c1-16(2)31-17(3)26-10-8-21(32-26)5-4-6-22-23(25(30)14-24(22)28)9-7-18-11-19(15-29)13-20(27)12-18/h8,10-13,16,22-25,29-30H,3-7,9,14-15H2,1-2H3/t22-,23-,24-,25-/m1/s1
InChIKeyZHKLYSCHZZBKSG-ZGFBMJKBSA-N
MW497.53 g/mol
LogP6.85
Rot. Bonds11

About (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol

(1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol (PubChem CID 143611529) has the molecular formula C26H34Cl2O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol
PubChem CID143611529
Molecular FormulaC26H34Cl2O3S
Molecular Weight497.53 g/mol
Exact Mass496.16
IUPAC Name(1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol
SMILESC=C(OC(C)C)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(CO)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C26H34Cl2O3S/c1-16(2)31-17(3)26-10-8-21(32-26)5-4-6-22-23(25(30)14-24(22)28)9-7-18-11-19(15-29)13-20(27)12-18/h8,10-13,16,22-25,29-30H,3-7,9,14-15H2,1-2H3/t22-,23-,24-,25-/m1/s1
InChIKeyZHKLYSCHZZBKSG-ZGFBMJKBSA-N
XLogP6.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol (CID 143611529) is (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol is C=C(OC(C)C)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(CO)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol?
The InChIKey is ZHKLYSCHZZBKSG-ZGFBMJKBSA-N. The full InChI is InChI=1S/C26H34Cl2O3S/c1-16(2)31-17(3)26-10-8-21(32-26)5-4-6-22-23(25(30)14-24(22)28)9-7-18-11-19(15-29)13-20(27)12-18/h8,10-13,16,22-25,29-30H,3-7,9,14-15H2,1-2H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol?
(1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol has a molecular weight of 497.53 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-4-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethyl]-3-[3-[5-(1-propan-2-yloxyethenyl)thiophen-2-yl]propyl]cyclopentan-1-ol is sourced from PubChem (CID 143611529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).