methyl 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-ynoate

C28H33ClO5S — CID 10436601

IUPACmethyl 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-ynoate
SMILESCOC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C\C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C28H33ClO5S/c1-28(2)26(32)19(10-6-4-5-7-13-24(31)34-3)20(27(28)33)16-14-18(30)15-17-23-25(29)21-11-8-9-12-22(21)35-23/h8-9,11-12,14,16,18-20,27,30,33H,5,7,10,13,15,17H2,1-3H3/b16-14-/t18?,19-,20-,27+/m1/s1
InChIKeyYCCZFNGAOPQUGR-KCQXNTMYSA-N
MW517.09 g/mol
LogP5.34
Rot. Bonds9

About methyl 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-ynoate

methyl 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-ynoate (PubChem CID 10436601) has the molecular formula C28H33ClO5S and a molecular weight of 517.09 g/mol. Its IUPAC name is methyl 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-ynoate.

Molecular Properties

Compound Namemethyl 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-ynoate
PubChem CID10436601
Molecular FormulaC28H33ClO5S
Molecular Weight517.09 g/mol
Exact Mass516.17
IUPAC Namemethyl 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-ynoate
SMILESCOC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C\C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C28H33ClO5S/c1-28(2)26(32)19(10-6-4-5-7-13-24(31)34-3)20(27(28)33)16-14-18(30)15-17-23-25(29)21-11-8-9-12-22(21)35-23/h8-9,11-12,14,16,18-20,27,30,33H,5,7,10,13,15,17H2,1-3H3/b16-14-/t18?,19-,20-,27+/m1/s1
InChIKeyYCCZFNGAOPQUGR-KCQXNTMYSA-N
XLogP5.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.09
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 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-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-ynoate?
The IUPAC name of methyl 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-ynoate (CID 10436601) is methyl 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-ynoate.
What is the SMILES notation for methyl 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-ynoate?
The canonical SMILES for methyl 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-ynoate is COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C\C(O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of methyl 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-ynoate?
The InChIKey is YCCZFNGAOPQUGR-KCQXNTMYSA-N. The full InChI is InChI=1S/C28H33ClO5S/c1-28(2)26(32)19(10-6-4-5-7-13-24(31)34-3)20(27(28)33)16-14-18(30)15-17-23-25(29)21-11-8-9-12-22(21)35-23/h8-9,11-12,14,16,18-20,27,30,33H,5,7,10,13,15,17H2,1-3H3/b16-14-/t18?,19-,20-,27+/m1/s1.
What are the key properties of methyl 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-ynoate?
methyl 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-ynoate has a molecular weight of 517.09 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-ynoate is sourced from PubChem (CID 10436601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).