(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid

C25H30O5S — CID 11619137

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC[C@@H](O)[C@@H]1/C=C/C(O)Cc1csc2ccccc12
InChIInChI=1S/C25H30O5S/c26-18(15-17-16-31-24-9-6-5-7-19(17)24)11-12-21-20(22(27)13-14-23(21)28)8-3-1-2-4-10-25(29)30/h1,3,5-7,9,11-12,16,18,20-21,23,26,28H,2,4,8,10,13-15H2,(H,29,30)/b3-1-,12-11+/t18?,20-,21-,23-/m1/s1
InChIKeyGACJXSNXHABDRY-UCJXOOEISA-N
MW442.58 g/mol
LogP4.52
Rot. Bonds10

About (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid (PubChem CID 11619137) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
PubChem CID11619137
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC[C@@H](O)[C@@H]1/C=C/C(O)Cc1csc2ccccc12
InChIInChI=1S/C25H30O5S/c26-18(15-17-16-31-24-9-6-5-7-19(17)24)11-12-21-20(22(27)13-14-23(21)28)8-3-1-2-4-10-25(29)30/h1,3,5-7,9,11-12,16,18,20-21,23,26,28H,2,4,8,10,13-15H2,(H,29,30)/b3-1-,12-11+/t18?,20-,21-,23-/m1/s1
InChIKeyGACJXSNXHABDRY-UCJXOOEISA-N
XLogP4.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.52
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'}

Analyze (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid (CID 11619137) is (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)CC[C@@H](O)[C@@H]1/C=C/C(O)Cc1csc2ccccc12.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
The InChIKey is GACJXSNXHABDRY-UCJXOOEISA-N. The full InChI is InChI=1S/C25H30O5S/c26-18(15-17-16-31-24-9-6-5-7-19(17)24)11-12-21-20(22(27)13-14-23(21)28)8-3-1-2-4-10-25(29)30/h1,3,5-7,9,11-12,16,18,20-21,23,26,28H,2,4,8,10,13-15H2,(H,29,30)/b3-1-,12-11+/t18?,20-,21-,23-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid has a molecular weight of 442.58 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 11619137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).