7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid

C27H40O6S — CID 175161292

IUPAC7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid
SMILESCCCC(CO)(CCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)C(=O)O
InChIInChI=1S/C27H40O6S/c1-2-13-27(17-28,26(32)33)14-7-3-4-9-19-20(23(31)16-22(19)30)11-12-21(29)25-15-18-8-5-6-10-24(18)34-25/h5-6,8,10,15,19-23,28-31H,2-4,7,9,11-14,16-17H2,1H3,(H,32,33)/t19-,20-,21?,22+,23-,27?/m1/s1
InChIKeyPPSIZYLGFSGSQX-CIVXRAHPSA-N
MW492.68 g/mol
LogP4.89
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid

7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid (PubChem CID 175161292) has the molecular formula C27H40O6S and a molecular weight of 492.68 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid
PubChem CID175161292
Molecular FormulaC27H40O6S
Molecular Weight492.68 g/mol
Exact Mass492.25
IUPAC Name7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid
SMILESCCCC(CO)(CCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)C(=O)O
InChIInChI=1S/C27H40O6S/c1-2-13-27(17-28,26(32)33)14-7-3-4-9-19-20(23(31)16-22(19)30)11-12-21(29)25-15-18-8-5-6-10-24(18)34-25/h5-6,8,10,15,19-23,28-31H,2-4,7,9,11-14,16-17H2,1H3,(H,32,33)/t19-,20-,21?,22+,23-,27?/m1/s1
InChIKeyPPSIZYLGFSGSQX-CIVXRAHPSA-N
XLogP4.89
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid with MolForge

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Related Compounds

(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-enoic acid
CID 10006340
methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10096272
7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
CID 10434119
(Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10479215
methyl (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 10369368
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 44365977
methyl 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
CID 10027637
7-[2-[3-(6-Fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132777
AR-102
CID 46220519
8-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]octan-2-one
CID 57647673
8-[(1R,2R,3R,5S)-2-[3-(4-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]octan-2-one
CID 57647706
(Z)-7-[(1R,2R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-fluoro-3-oxocyclopentyl]hept-5-enoic acid
CID 57857005

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid (CID 175161292) is 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid is CCCC(CO)(CCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)C(=O)O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid?
The InChIKey is PPSIZYLGFSGSQX-CIVXRAHPSA-N. The full InChI is InChI=1S/C27H40O6S/c1-2-13-27(17-28,26(32)33)14-7-3-4-9-19-20(23(31)16-22(19)30)11-12-21(29)25-15-18-8-5-6-10-24(18)34-25/h5-6,8,10,15,19-23,28-31H,2-4,7,9,11-14,16-17H2,1H3,(H,32,33)/t19-,20-,21?,22+,23-,27?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid?
7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid has a molecular weight of 492.68 g/mol, XLogP of 4.89, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid is sourced from PubChem (CID 175161292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).