(2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H37ClO11S — CID 58882401

IUPAC(2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H37ClO11S/c32-24-19-8-5-6-9-21(19)44-22(24)14-13-17(42-31-28(39)26(37)27(38)29(43-31)30(40)41)12-11-16-15-20(33)25(36)18(16)7-3-1-2-4-10-23(34)35/h1,3,5-6,8-9,11-12,16-18,20,26-29,31,33,37-39H,2,4,7,10,13-15H2,(H,34,35)(H,40,41)/b3-1-,12-11+/t16-,17?,18+,20?,26-,27-,28+,29-,31?/m0/s1
InChIKeyIJQVVGCTPTWBBA-VLHYWKKPSA-N
MW653.15 g/mol
LogP3.09
Rot. Bonds14

About (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882401) has the molecular formula C31H37ClO11S and a molecular weight of 653.15 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58882401
Molecular FormulaC31H37ClO11S
Molecular Weight653.15 g/mol
Exact Mass652.17
IUPAC Name(2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H37ClO11S/c32-24-19-8-5-6-9-21(19)44-22(24)14-13-17(42-31-28(39)26(37)27(38)29(43-31)30(40)41)12-11-16-15-20(33)25(36)18(16)7-3-1-2-4-10-23(34)35/h1,3,5-6,8-9,11-12,16-18,20,26-29,31,33,37-39H,2,4,7,10,13-15H2,(H,34,35)(H,40,41)/b3-1-,12-11+/t16-,17?,18+,20?,26-,27-,28+,29-,31?/m0/s1
InChIKeyIJQVVGCTPTWBBA-VLHYWKKPSA-N
XLogP3.09
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882401) is (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IJQVVGCTPTWBBA-VLHYWKKPSA-N. The full InChI is InChI=1S/C31H37ClO11S/c32-24-19-8-5-6-9-21(19)44-22(24)14-13-17(42-31-28(39)26(37)27(38)29(43-31)30(40)41)12-11-16-15-20(33)25(36)18(16)7-3-1-2-4-10-23(34)35/h1,3,5-6,8-9,11-12,16-18,20,26-29,31,33,37-39H,2,4,7,10,13-15H2,(H,34,35)(H,40,41)/b3-1-,12-11+/t16-,17?,18+,20?,26-,27-,28+,29-,31?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 653.15 g/mol, XLogP of 3.09, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(E)-1-[(1R,2R)-2-[(Z)-6-carboxyhex-2-enyl]-4-hydroxy-3-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).