methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate

C27H41ClO4 — CID 68864560

IUPACmethyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](c2ccc(C(O)CC3CCCCC3)cc2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C27H41ClO4/c1-32-26(31)12-8-3-2-7-11-22-23(28)18-25(30)27(22)21-15-13-20(14-16-21)24(29)17-19-9-5-4-6-10-19/h13-16,19,22-25,27,29-30H,2-12,17-18H2,1H3/t22-,23-,24?,25+,27+/m0/s1
InChIKeyFXXRTAJANAWNEQ-PAEVGFPISA-N
MW465.07 g/mol
LogP6.28
Rot. Bonds11

About methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate (PubChem CID 68864560) has the molecular formula C27H41ClO4 and a molecular weight of 465.07 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
PubChem CID68864560
Molecular FormulaC27H41ClO4
Molecular Weight465.07 g/mol
Exact Mass464.27
IUPAC Namemethyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](c2ccc(C(O)CC3CCCCC3)cc2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C27H41ClO4/c1-32-26(31)12-8-3-2-7-11-22-23(28)18-25(30)27(22)21-15-13-20(14-16-21)24(29)17-19-9-5-4-6-10-19/h13-16,19,22-25,27,29-30H,2-12,17-18H2,1H3/t22-,23-,24?,25+,27+/m0/s1
InChIKeyFXXRTAJANAWNEQ-PAEVGFPISA-N
XLogP6.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.07
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate (CID 68864560) is methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](c2ccc(C(O)CC3CCCCC3)cc2)[C@H](O)C[C@@H]1Cl.
What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate?
The InChIKey is FXXRTAJANAWNEQ-PAEVGFPISA-N. The full InChI is InChI=1S/C27H41ClO4/c1-32-26(31)12-8-3-2-7-11-22-23(28)18-25(30)27(22)21-15-13-20(14-16-21)24(29)17-19-9-5-4-6-10-19/h13-16,19,22-25,27,29-30H,2-12,17-18H2,1H3/t22-,23-,24?,25+,27+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate has a molecular weight of 465.07 g/mol, XLogP of 6.28, 11 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,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 68864560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).