methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C27H34O5S — CID 10096272

IUPACmethyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1
InChIInChI=1S/C27H34O5S/c1-27(2)25(30)21(11-6-4-5-7-13-24(29)32-3)22(26(27)31)15-14-19(28)17-20-16-18-10-8-9-12-23(18)33-20/h4,6,8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b6-4-,15-14+/t19?,21-,22-,26+/m1/s1
InChIKeyAZBPBCFXVUVEQJ-QFWJEMMJSA-N
MW470.63 g/mol
LogP4.85
Rot. Bonds10

About methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 10096272) has the molecular formula C27H34O5S and a molecular weight of 470.63 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
PubChem CID10096272
Molecular FormulaC27H34O5S
Molecular Weight470.63 g/mol
Exact Mass470.21
IUPAC Namemethyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1
InChIInChI=1S/C27H34O5S/c1-27(2)25(30)21(11-6-4-5-7-13-24(29)32-3)22(26(27)31)15-14-19(28)17-20-16-18-10-8-9-12-23(18)33-20/h4,6,8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b6-4-,15-14+/t19?,21-,22-,26+/m1/s1
InChIKeyAZBPBCFXVUVEQJ-QFWJEMMJSA-N
XLogP4.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 10096272) is methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1.
What is the InChIKey of methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The InChIKey is AZBPBCFXVUVEQJ-QFWJEMMJSA-N. The full InChI is InChI=1S/C27H34O5S/c1-27(2)25(30)21(11-6-4-5-7-13-24(29)32-3)22(26(27)31)15-14-19(28)17-20-16-18-10-8-9-12-23(18)33-20/h4,6,8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b6-4-,15-14+/t19?,21-,22-,26+/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 470.63 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 10096272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).