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

C27H31ClO5S — CID 10029056

IUPAC7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-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)CCc2sc3ccccc3c2Cl)[C@@H]1O
InChIInChI=1S/C27H31ClO5S/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/h7-8,10-11,13,15,17-19,26,29,33H,4,6,9,12,14,16H2,1-2H3,(H,30,31)/b15-13-/t17?,18-,19-,26+/m1/s1
InChIKeyVICZEZKKTCERBB-FZDLZLEKSA-N
MW503.06 g/mol
LogP5.26
Rot. Bonds9

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

7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid (PubChem CID 10029056) has the molecular formula C27H31ClO5S and a molecular weight of 503.06 g/mol. Its IUPAC name is 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
PubChem CID10029056
Molecular FormulaC27H31ClO5S
Molecular Weight503.06 g/mol
Exact Mass502.16
IUPAC Name7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-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)CCc2sc3ccccc3c2Cl)[C@@H]1O
InChIInChI=1S/C27H31ClO5S/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/h7-8,10-11,13,15,17-19,26,29,33H,4,6,9,12,14,16H2,1-2H3,(H,30,31)/b15-13-/t17?,18-,19-,26+/m1/s1
InChIKeyVICZEZKKTCERBB-FZDLZLEKSA-N
XLogP5.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.06
LogP ≤ 55.26
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-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
The IUPAC name of 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid (CID 10029056) is 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
The canonical SMILES for 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-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)CCc2sc3ccccc3c2Cl)[C@@H]1O.
What is the InChIKey of 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
The InChIKey is VICZEZKKTCERBB-FZDLZLEKSA-N. The full InChI is InChI=1S/C27H31ClO5S/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/h7-8,10-11,13,15,17-19,26,29,33H,4,6,9,12,14,16H2,1-2H3,(H,30,31)/b15-13-/t17?,18-,19-,26+/m1/s1.
What are the key properties of 7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid?
7-[(1R,4S,5R)-5-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid has a molecular weight of 503.06 g/mol, XLogP of 5.26, 9 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-[(Z)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid is sourced from PubChem (CID 10029056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).