(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

C27H33ClO5S — CID 10006340

IUPAC(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O
InChIInChI=1S/C27H33ClO5S/c1-27(2)25(32)18(9-5-3-4-6-12-23(30)31)19(26(27)33)15-13-17(29)14-16-22-24(28)20-10-7-8-11-21(20)34-22/h3,5,7-8,10-11,13,15,17-19,26,29,33H,4,6,9,12,14,16H2,1-2H3,(H,30,31)/b5-3-,15-13+/t17?,18-,19-,26+/m1/s1
InChIKeyQUQXMMUGKYIUKZ-CJHMMKSESA-N
MW505.08 g/mol
LogP5.81
Rot. Bonds11

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

(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 10006340) has the molecular formula C27H33ClO5S and a molecular weight of 505.08 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
PubChem CID10006340
Molecular FormulaC27H33ClO5S
Molecular Weight505.08 g/mol
Exact Mass504.17
IUPAC Name(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O
InChIInChI=1S/C27H33ClO5S/c1-27(2)25(32)18(9-5-3-4-6-12-23(30)31)19(26(27)33)15-13-17(29)14-16-22-24(28)20-10-7-8-11-21(20)34-22/h3,5,7-8,10-11,13,15,17-19,26,29,33H,4,6,9,12,14,16H2,1-2H3,(H,30,31)/b5-3-,15-13+/t17?,18-,19-,26+/m1/s1
InChIKeyQUQXMMUGKYIUKZ-CJHMMKSESA-N
XLogP5.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 55.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (CID 10006340) is (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O.
What is the InChIKey of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is QUQXMMUGKYIUKZ-CJHMMKSESA-N. The full InChI is InChI=1S/C27H33ClO5S/c1-27(2)25(32)18(9-5-3-4-6-12-23(30)31)19(26(27)33)15-13-17(29)14-16-22-24(28)20-10-7-8-11-21(20)34-22/h3,5,7-8,10-11,13,15,17-19,26,29,33H,4,6,9,12,14,16H2,1-2H3,(H,30,31)/b5-3-,15-13+/t17?,18-,19-,26+/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 505.08 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 10006340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).