(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol

C23H35ClOS — CID 58319506

IUPAC(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol
SMILESCCC1(C(O)C/C=C/[C@@H]2[C@@H](CCCc3ccc(C)s3)CC[C@H]2Cl)CCC1
InChIInChI=1S/C23H35ClOS/c1-3-23(15-6-16-23)22(25)10-5-9-20-18(12-14-21(20)24)7-4-8-19-13-11-17(2)26-19/h5,9,11,13,18,20-22,25H,3-4,6-8,10,12,14-16H2,1-2H3/b9-5+/t18-,20+,21+,22?/m0/s1
InChIKeyBEYRAINILWTIPK-WLYFFWCISA-N
MW395.05 g/mol
LogP6.90
Rot. Bonds9

About (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol

(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol (PubChem CID 58319506) has the molecular formula C23H35ClOS and a molecular weight of 395.05 g/mol. Its IUPAC name is (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol
PubChem CID58319506
Molecular FormulaC23H35ClOS
Molecular Weight395.05 g/mol
Exact Mass394.21
IUPAC Name(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol
SMILESCCC1(C(O)C/C=C/[C@@H]2[C@@H](CCCc3ccc(C)s3)CC[C@H]2Cl)CCC1
InChIInChI=1S/C23H35ClOS/c1-3-23(15-6-16-23)22(25)10-5-9-20-18(12-14-21(20)24)7-4-8-19-13-11-17(2)26-19/h5,9,11,13,18,20-22,25H,3-4,6-8,10,12,14-16H2,1-2H3/b9-5+/t18-,20+,21+,22?/m0/s1
InChIKeyBEYRAINILWTIPK-WLYFFWCISA-N
XLogP6.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.05
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol?
The IUPAC name of (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol (CID 58319506) is (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol.
What is the SMILES notation for (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol?
The canonical SMILES for (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol is CCC1(C(O)C/C=C/[C@@H]2[C@@H](CCCc3ccc(C)s3)CC[C@H]2Cl)CCC1.
What is the InChIKey of (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol?
The InChIKey is BEYRAINILWTIPK-WLYFFWCISA-N. The full InChI is InChI=1S/C23H35ClOS/c1-3-23(15-6-16-23)22(25)10-5-9-20-18(12-14-21(20)24)7-4-8-19-13-11-17(2)26-19/h5,9,11,13,18,20-22,25H,3-4,6-8,10,12,14-16H2,1-2H3/b9-5+/t18-,20+,21+,22?/m0/s1.
What are the key properties of (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol?
(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol has a molecular weight of 395.05 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol is sourced from PubChem (CID 58319506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).