propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate

C31H41ClO5S — CID 71737139

IUPACpropan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate
SMILESCC(C)OC(=O)CCCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C31H41ClO5S/c1-20(2)37-27(34)15-9-7-5-6-8-12-22-23(30(36)31(3,4)29(22)35)18-16-21(33)17-19-26-28(32)24-13-10-11-14-25(24)38-26/h6,8,10-11,13-14,16,18,20-23,30,33,36H,5,7,9,12,15,17,19H2,1-4H3/b8-6-,18-16+/t21-,22+,23+,30-/m0/s1
InChIKeyFXOAUNZDAWMLQH-KMCINNFQSA-N
MW561.18 g/mol
LogP7.06
Rot. Bonds13

About propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate

propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate (PubChem CID 71737139) has the molecular formula C31H41ClO5S and a molecular weight of 561.18 g/mol. Its IUPAC name is propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate
PubChem CID71737139
Molecular FormulaC31H41ClO5S
Molecular Weight561.18 g/mol
Exact Mass560.24
IUPAC Namepropan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate
SMILESCC(C)OC(=O)CCCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C31H41ClO5S/c1-20(2)37-27(34)15-9-7-5-6-8-12-22-23(30(36)31(3,4)29(22)35)18-16-21(33)17-19-26-28(32)24-13-10-11-14-25(24)38-26/h6,8,10-11,13-14,16,18,20-23,30,33,36H,5,7,9,12,15,17,19H2,1-4H3/b8-6-,18-16+/t21-,22+,23+,30-/m0/s1
InChIKeyFXOAUNZDAWMLQH-KMCINNFQSA-N
XLogP7.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.18
LogP ≤ 57.06
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'}

Analyze propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate with MolForge

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Related Compounds

propan-2-yl 7-[(1R,4S,5R)-5-[(3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67018014
propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 46928378
formyl (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-enoate
CID 59738207
(Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal
CID 88563497
propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 155063022
deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
CID 91040842
(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70791097
prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 66601968
(2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58882447
methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 70806257
(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 58882415
deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
CID 91514437

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate?
The IUPAC name of propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate (CID 71737139) is propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate.
What is the SMILES notation for propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate?
The canonical SMILES for propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate is CC(C)OC(=O)CCCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate?
The InChIKey is FXOAUNZDAWMLQH-KMCINNFQSA-N. The full InChI is InChI=1S/C31H41ClO5S/c1-20(2)37-27(34)15-9-7-5-6-8-12-22-23(30(36)31(3,4)29(22)35)18-16-21(33)17-19-26-28(32)24-13-10-11-14-25(24)38-26/h6,8,10-11,13-14,16,18,20-23,30,33,36H,5,7,9,12,15,17,19H2,1-4H3/b8-6-,18-16+/t21-,22+,23+,30-/m0/s1.
What are the key properties of propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate?
propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate has a molecular weight of 561.18 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate is sourced from PubChem (CID 71737139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).