methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate

C22H30O5 — CID 23549474

IUPACmethyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC(O)C1c1ccc2c(c1)CCC2O
InChIInChI=1S/C22H30O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h8,10,12,17-18,20,22-23,25H,2-7,9,11,13H2,1H3
InChIKeyNTUILXJVELUSRZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.21
Rot. Bonds8

About methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate

methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate (PubChem CID 23549474) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
PubChem CID23549474
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC(O)C1c1ccc2c(c1)CCC2O
InChIInChI=1S/C22H30O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h8,10,12,17-18,20,22-23,25H,2-7,9,11,13H2,1H3
InChIKeyNTUILXJVELUSRZ-UHFFFAOYSA-N
XLogP3.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 107684768
methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
CID 11955408
methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate
CID 11955337
methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
CID 11955357
7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid
CID 11963068
7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955406
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate (CID 23549474) is methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCCC1C(=O)CC(O)C1c1ccc2c(c1)CCC2O.
What is the InChIKey of methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate?
The InChIKey is NTUILXJVELUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h8,10,12,17-18,20,22-23,25H,2-7,9,11,13H2,1H3.
What are the key properties of methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate?
methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate has a molecular weight of 374.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 23549474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).