(1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol

C18H22O3S — CID 71011298

IUPAC(1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol
SMILESCCO[C@H](/C=C/[C@@H]1C[C@@H](O)C[C@H]1O)c1cc2ccccc2s1
InChIInChI=1S/C18H22O3S/c1-2-21-16(8-7-12-9-14(19)11-15(12)20)18-10-13-5-3-4-6-17(13)22-18/h3-8,10,12,14-16,19-20H,2,9,11H2,1H3/b8-7+/t12-,14-,15-,16-/m1/s1
InChIKeyILVZEPWLNKOQAH-CRTPXEHMSA-N
MW318.44 g/mol
LogP3.67
Rot. Bonds5

About (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol

(1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol (PubChem CID 71011298) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol
PubChem CID71011298
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name(1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol
SMILESCCO[C@H](/C=C/[C@@H]1C[C@@H](O)C[C@H]1O)c1cc2ccccc2s1
InChIInChI=1S/C18H22O3S/c1-2-21-16(8-7-12-9-14(19)11-15(12)20)18-10-13-5-3-4-6-17(13)22-18/h3-8,10,12,14-16,19-20H,2,9,11H2,1H3/b8-7+/t12-,14-,15-,16-/m1/s1
InChIKeyILVZEPWLNKOQAH-CRTPXEHMSA-N
XLogP3.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol (CID 71011298) is (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol is CCO[C@H](/C=C/[C@@H]1C[C@@H](O)C[C@H]1O)c1cc2ccccc2s1.
What is the InChIKey of (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol?
The InChIKey is ILVZEPWLNKOQAH-CRTPXEHMSA-N. The full InChI is InChI=1S/C18H22O3S/c1-2-21-16(8-7-12-9-14(19)11-15(12)20)18-10-13-5-3-4-6-17(13)22-18/h3-8,10,12,14-16,19-20H,2,9,11H2,1H3/b8-7+/t12-,14-,15-,16-/m1/s1.
What are the key properties of (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol?
(1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol has a molecular weight of 318.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-3-ethoxyprop-1-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 71011298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).