methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate

C23H33ClO4 — CID 69352692

IUPACmethyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](c2ccc(C(C)(C)CO)cc2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C23H33ClO4/c1-23(2,15-25)17-12-10-16(11-13-17)22-18(19(24)14-20(22)26)8-6-4-5-7-9-21(27)28-3/h4,6,10-13,18-20,22,25-26H,5,7-9,14-15H2,1-3H3/t18-,19+,20+,22+/m0/s1
InChIKeyFTZLQTVABVUGQA-GPQLQYNLSA-N
MW408.97 g/mol
LogP4.32
Rot. Bonds9

About methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate (PubChem CID 69352692) has the molecular formula C23H33ClO4 and a molecular weight of 408.97 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
PubChem CID69352692
Molecular FormulaC23H33ClO4
Molecular Weight408.97 g/mol
Exact Mass408.21
IUPAC Namemethyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](c2ccc(C(C)(C)CO)cc2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C23H33ClO4/c1-23(2,15-25)17-12-10-16(11-13-17)22-18(19(24)14-20(22)26)8-6-4-5-7-9-21(27)28-3/h4,6,10-13,18-20,22,25-26H,5,7-9,14-15H2,1-3H3/t18-,19+,20+,22+/m0/s1
InChIKeyFTZLQTVABVUGQA-GPQLQYNLSA-N
XLogP4.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.32
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 68865554
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
CID 68864835
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 69352402
methyl (E)-7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 23549467
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
methyl 7-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 91222746
methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 90971812
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794676
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 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) is methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1[C@@H](c2ccc(C(C)(C)CO)cc2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?
The InChIKey is FTZLQTVABVUGQA-GPQLQYNLSA-N. The full InChI is InChI=1S/C23H33ClO4/c1-23(2,15-25)17-12-10-16(11-13-17)22-18(19(24)14-20(22)26)8-6-4-5-7-9-21(27)28-3/h4,6,10-13,18-20,22,25-26H,5,7-9,14-15H2,1-3H3/t18-,19+,20+,22+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 408.97 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 69352692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).