(1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide

C25H40ClNO6S2 — CID 142201808

About (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide

(1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide (PubChem CID 142201808) has the molecular formula C25H40ClNO6S2 and a molecular weight of 550.18 g/mol. Its IUPAC name is (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide.

Molecular Properties

• Compound Name: (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide
• PubChem CID: 142201808
• Molecular Formula: C25H40ClNO6S2
• Molecular Weight: 550.18 g/mol
• Exact Mass: 549.20
• IUPAC Name: (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide
• SMILES: CC/C=C\CCCC(=O)NS(=O)(=O)CC.Cc1sc(CC[C@H](O)/C=C/[C@@H]2C[C@@H](O)C[C@H]2O)cc1Cl
• InChI: InChI=1S/C15H21ClO3S.C10H19NO3S/c1-9-14(16)8-13(20-9)5-4-11(17)3-2-10-6-12(18)7-15(10)19;1-3-5-6-7-8-9-10(12)11-15(13,14)4-2/h2-3,8,10-12,15,17-19H,4-7H2,1H3;5-6H,3-4,7-9H2,1-2H3,(H,11,12)/b3-2+;6-5-/t10-,11-,12-,15-;/m1./s1
• InChIKey: LIJDWJPMBWHYLS-IRYFJVESSA-N
• XLogP: 4.28
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.18
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide?

The IUPAC name of (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide (CID 142201808) is (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide.

What is the SMILES notation for (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide?

The canonical SMILES for (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide is CC/C=C\CCCC(=O)NS(=O)(=O)CC.Cc1sc(CC[C@H](O)/C=C/[C@@H]2C[C@@H](O)C[C@H]2O)cc1Cl.

What is the InChIKey of (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide?

The InChIKey is LIJDWJPMBWHYLS-IRYFJVESSA-N. The full InChI is InChI=1S/C15H21ClO3S.C10H19NO3S/c1-9-14(16)8-13(20-9)5-4-11(17)3-2-10-6-12(18)7-15(10)19;1-3-5-6-7-8-9-10(12)11-15(13,14)4-2/h2-3,8,10-12,15,17-19H,4-7H2,1H3;5-6H,3-4,7-9H2,1-2H3,(H,11,12)/b3-2+;6-5-/t10-,11-,12-,15-;/m1./s1.

What are the key properties of (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide?

(1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide has a molecular weight of 550.18 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S)-4-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]cyclopentane-1,3-diol;(Z)-N-ethylsulfonyloct-5-enamide is sourced from PubChem (CID 142201808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).