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

C27H32O5S — CID 10027637

IUPACmethyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
SMILESCOC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1
InChIInChI=1S/C27H32O5S/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/h8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b15-14+/t19?,21-,22-,26+/m1/s1
InChIKeyOFYGDABHZMDJAG-ZAABROIUSA-N
MW468.62 g/mol
LogP4.30
Rot. Bonds8

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

methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (PubChem CID 10027637) has the molecular formula C27H32O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
PubChem CID10027637
Molecular FormulaC27H32O5S
Molecular Weight468.62 g/mol
Exact Mass468.20
IUPAC Namemethyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
SMILESCOC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1
InChIInChI=1S/C27H32O5S/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/h8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b15-14+/t19?,21-,22-,26+/m1/s1
InChIKeyOFYGDABHZMDJAG-ZAABROIUSA-N
XLogP4.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The IUPAC name of methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (CID 10027637) is methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.
What is the SMILES notation for methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The canonical SMILES for methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1.
What is the InChIKey of methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The InChIKey is OFYGDABHZMDJAG-ZAABROIUSA-N. The full InChI is InChI=1S/C27H32O5S/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/h8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b15-14+/t19?,21-,22-,26+/m1/s1.
What are the key properties of methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate has a molecular weight of 468.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is sourced from PubChem (CID 10027637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).