7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C27H32O4S — CID 67000062

IUPAC7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)CCCc1cc2ccccc2s1
InChIInChI=1S/C27H32O4S/c1-19-17-25(29)24(12-4-2-3-5-14-27(30)31)23(19)16-15-21(28)10-8-11-22-18-20-9-6-7-13-26(20)32-22/h2,4,6-7,9,13,15-18,21,23-24,28H,3,5,8,10-12,14H2,1H3,(H,30,31)/t21?,23-,24+/m0/s1
InChIKeyNOKBOVOALOLKGN-RPFBHVFUSA-N
MW452.62 g/mol
LogP6.10
Rot. Bonds12

About 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 67000062) has the molecular formula C27H32O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID67000062
Molecular FormulaC27H32O4S
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Name7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)CCCc1cc2ccccc2s1
InChIInChI=1S/C27H32O4S/c1-19-17-25(29)24(12-4-2-3-5-14-27(30)31)23(19)16-15-21(28)10-8-11-22-18-20-9-6-7-13-26(20)32-22/h2,4,6-7,9,13,15-18,21,23-24,28H,3,5,8,10-12,14H2,1H3,(H,30,31)/t21?,23-,24+/m0/s1
InChIKeyNOKBOVOALOLKGN-RPFBHVFUSA-N
XLogP6.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71011303
7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000903
7-[(1R,2R)-2-[(3R)-3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000548
(Z)-7-[(1R,3R)-2-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70806259
7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 66999962
7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000790
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71481158
7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide
CID 66764244
7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid
CID 67000860
7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 67000311
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 67000062) is 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)CCCc1cc2ccccc2s1.
What is the InChIKey of 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is NOKBOVOALOLKGN-RPFBHVFUSA-N. The full InChI is InChI=1S/C27H32O4S/c1-19-17-25(29)24(12-4-2-3-5-14-27(30)31)23(19)16-15-21(28)10-8-11-22-18-20-9-6-7-13-26(20)32-22/h2,4,6-7,9,13,15-18,21,23-24,28H,3,5,8,10-12,14H2,1H3,(H,30,31)/t21?,23-,24+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 452.62 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67000062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).