methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate

C20H29ClO4 — CID 69365919

IUPACmethyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(c2ccc(CO)cc2)C(O)C[C@H]1Cl
InChIInChI=1S/C20H29ClO4/c1-25-19(24)7-5-3-2-4-6-16-17(21)12-18(23)20(16)15-10-8-14(13-22)9-11-15/h8-11,16-18,20,22-23H,2-7,12-13H2,1H3/t16-,17+,18?,20?/m0/s1
InChIKeyRSIIKWFUMMKNRU-BRJVHFRTSA-N
MW368.90 g/mol
LogP3.76
Rot. Bonds9

About methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate

methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate (PubChem CID 69365919) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate
PubChem CID69365919
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Namemethyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(c2ccc(CO)cc2)C(O)C[C@H]1Cl
InChIInChI=1S/C20H29ClO4/c1-25-19(24)7-5-3-2-4-6-16-17(21)12-18(23)20(16)15-10-8-14(13-22)9-11-15/h8-11,16-18,20,22-23H,2-7,12-13H2,1H3/t16-,17+,18?,20?/m0/s1
InChIKeyRSIIKWFUMMKNRU-BRJVHFRTSA-N
XLogP3.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate
CID 23549465
methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
CID 11955357
methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate
CID 23549468
methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
CID 68864560
methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
CID 23549443
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 69352692
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440
5-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]pentanoic acid
CID 89148457
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
CID 68864835

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate (CID 69365919) is methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1C(c2ccc(CO)cc2)C(O)C[C@H]1Cl.
What is the InChIKey of methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate?
The InChIKey is RSIIKWFUMMKNRU-BRJVHFRTSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-25-19(24)7-5-3-2-4-6-16-17(21)12-18(23)20(16)15-10-8-14(13-22)9-11-15/h8-11,16-18,20,22-23H,2-7,12-13H2,1H3/t16-,17+,18?,20?/m0/s1.
What are the key properties of methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate?
methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate has a molecular weight of 368.90 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate is sourced from PubChem (CID 69365919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).