7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid

C22H29ClO4 — CID 90744982

IUPAC7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(Cl)CC[C@@H]1COc1ccc2c(c1)CCC2O
InChIInChI=1S/C22H29ClO4/c23-20-11-7-16(18(20)5-3-1-2-4-6-22(25)26)14-27-17-9-10-19-15(13-17)8-12-21(19)24/h1,3,9-10,13,16,18,20-21,24H,2,4-8,11-12,14H2,(H,25,26)/t16-,18-,20?,21?/m1/s1
InChIKeyGKHYNRHQXSDHDS-SPNPKDGLSA-N
MW392.92 g/mol
LogP4.88
Rot. Bonds9

About 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid

7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid (PubChem CID 90744982) has the molecular formula C22H29ClO4 and a molecular weight of 392.92 g/mol. Its IUPAC name is 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
PubChem CID90744982
Molecular FormulaC22H29ClO4
Molecular Weight392.92 g/mol
Exact Mass392.18
IUPAC Name7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(Cl)CC[C@@H]1COc1ccc2c(c1)CCC2O
InChIInChI=1S/C22H29ClO4/c23-20-11-7-16(18(20)5-3-1-2-4-6-22(25)26)14-27-17-9-10-19-15(13-17)8-12-21(19)24/h1,3,9-10,13,16,18,20-21,24H,2,4-8,11-12,14H2,(H,25,26)/t16-,18-,20?,21?/m1/s1
InChIKeyGKHYNRHQXSDHDS-SPNPKDGLSA-N
XLogP4.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid
CID 11955276
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 24996124
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid (CID 90744982) is 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(Cl)CC[C@@H]1COc1ccc2c(c1)CCC2O.
What is the InChIKey of 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is GKHYNRHQXSDHDS-SPNPKDGLSA-N. The full InChI is InChI=1S/C22H29ClO4/c23-20-11-7-16(18(20)5-3-1-2-4-6-22(25)26)14-27-17-9-10-19-15(13-17)8-12-21(19)24/h1,3,9-10,13,16,18,20-21,24H,2,4-8,11-12,14H2,(H,25,26)/t16-,18-,20?,21?/m1/s1.
What are the key properties of 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 392.92 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90744982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).