methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate

C21H33ClO3S — CID 89058907

IUPACmethyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCC[C@@H]1[C@@H](C#CCC2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H33ClO3S/c1-25-21(24)15-26-13-6-5-11-17-18(20(23)14-19(17)22)12-7-10-16-8-3-2-4-9-16/h16-20,23H,2-6,8-11,13-15H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyKLEYZZHLAZASAF-UAFMIMERSA-N
MW401.01 g/mol
LogP4.64
Rot. Bonds8

About methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate

methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate (PubChem CID 89058907) has the molecular formula C21H33ClO3S and a molecular weight of 401.01 g/mol. Its IUPAC name is methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate
PubChem CID89058907
Molecular FormulaC21H33ClO3S
Molecular Weight401.01 g/mol
Exact Mass400.18
IUPAC Namemethyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCC[C@@H]1[C@@H](C#CCC2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H33ClO3S/c1-25-21(24)15-26-13-6-5-11-17-18(20(23)14-19(17)22)12-7-10-16-8-3-2-4-9-16/h16-20,23H,2-6,8-11,13-15H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyKLEYZZHLAZASAF-UAFMIMERSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate?
The IUPAC name of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate (CID 89058907) is methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate?
The canonical SMILES for methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate is COC(=O)CSCCCC[C@@H]1[C@@H](C#CCC2CCCCC2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate?
The InChIKey is KLEYZZHLAZASAF-UAFMIMERSA-N. The full InChI is InChI=1S/C21H33ClO3S/c1-25-21(24)15-26-13-6-5-11-17-18(20(23)14-19(17)22)12-7-10-16-8-3-2-4-9-16/h16-20,23H,2-6,8-11,13-15H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate?
methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate has a molecular weight of 401.01 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate is sourced from PubChem (CID 89058907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).