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

C30H39ClO5S — CID 67018014

IUPACpropan-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
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1C=C[C@H](O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C30H39ClO5S/c1-19(2)36-26(33)14-8-6-5-7-11-21-22(29(35)30(3,4)28(21)34)17-15-20(32)16-18-25-27(31)23-12-9-10-13-24(23)37-25/h5,7,9-10,12-13,15,17,19-22,29,32,35H,6,8,11,14,16,18H2,1-4H3/t20-,21+,22+,29-/m0/s1
InChIKeyLQVGHVWGTBFHOQ-OTQKSDDRSA-N
MW547.16 g/mol
LogP6.67
Rot. Bonds12

About 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

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 (PubChem CID 67018014) has the molecular formula C30H39ClO5S and a molecular weight of 547.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID67018014
Molecular FormulaC30H39ClO5S
Molecular Weight547.16 g/mol
Exact Mass546.22
IUPAC Namepropan-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
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1C=C[C@H](O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C30H39ClO5S/c1-19(2)36-26(33)14-8-6-5-7-11-21-22(29(35)30(3,4)28(21)34)17-15-20(32)16-18-25-27(31)23-12-9-10-13-24(23)37-25/h5,7,9-10,12-13,15,17,19-22,29,32,35H,6,8,11,14,16,18H2,1-4H3/t20-,21+,22+,29-/m0/s1
InChIKeyLQVGHVWGTBFHOQ-OTQKSDDRSA-N
XLogP6.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.16
LogP ≤ 56.67
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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-[(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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)CCCC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1C=C[C@H](O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of 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?
The InChIKey is LQVGHVWGTBFHOQ-OTQKSDDRSA-N. The full InChI is InChI=1S/C30H39ClO5S/c1-19(2)36-26(33)14-8-6-5-7-11-21-22(29(35)30(3,4)28(21)34)17-15-20(32)16-18-25-27(31)23-12-9-10-13-24(23)37-25/h5,7,9-10,12-13,15,17,19-22,29,32,35H,6,8,11,14,16,18H2,1-4H3/t20-,21+,22+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.16 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67018014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).