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

C26H30O5S — CID 10434119

IUPAC7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
SMILESCC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O
InChIInChI=1S/C26H30O5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(28)29)21(25(26)31)14-13-18(27)16-19-15-17-9-7-8-11-22(17)32-19/h7-9,11,13-15,18,20-21,25,27,31H,4,6,10,12,16H2,1-2H3,(H,28,29)/b14-13+/t18?,20-,21-,25+/m1/s1
InChIKeyMNSSULPKPIROKW-ZNVAMYPYSA-N
MW454.59 g/mol
LogP4.21
Rot. Bonds8

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

7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid (PubChem CID 10434119) has the molecular formula C26H30O5S and a molecular weight of 454.59 g/mol. Its IUPAC name is 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
PubChem CID10434119
Molecular FormulaC26H30O5S
Molecular Weight454.59 g/mol
Exact Mass454.18
IUPAC Name7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
SMILESCC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O
InChIInChI=1S/C26H30O5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(28)29)21(25(26)31)14-13-18(27)16-19-15-17-9-7-8-11-22(17)32-19/h7-9,11,13-15,18,20-21,25,27,31H,4,6,10,12,16H2,1-2H3,(H,28,29)/b14-13+/t18?,20-,21-,25+/m1/s1
InChIKeyMNSSULPKPIROKW-ZNVAMYPYSA-N
XLogP4.21
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
The IUPAC name of 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid (CID 10434119) is 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
The canonical SMILES for 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid is CC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O.
What is the InChIKey of 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
The InChIKey is MNSSULPKPIROKW-ZNVAMYPYSA-N. The full InChI is InChI=1S/C26H30O5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(28)29)21(25(26)31)14-13-18(27)16-19-15-17-9-7-8-11-22(17)32-19/h7-9,11,13-15,18,20-21,25,27,31H,4,6,10,12,16H2,1-2H3,(H,28,29)/b14-13+/t18?,20-,21-,25+/m1/s1.
What are the key properties of 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid has a molecular weight of 454.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid is sourced from PubChem (CID 10434119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).