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

C21H33ClO4S — CID 11189256

IUPACmethyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H33ClO4S/c1-26-21(25)14-27-12-6-5-9-16-17(20(24)13-18(16)22)10-11-19(23)15-7-3-2-4-8-15/h15-20,23-24H,2-9,12-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyNPDXQSKNUDQFQF-LASHMREHSA-N
MW417.01 g/mol
LogP3.61
Rot. Bonds8

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

methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate (PubChem CID 11189256) has the molecular formula C21H33ClO4S and a molecular weight of 417.01 g/mol. Its IUPAC name is methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate
PubChem CID11189256
Molecular FormulaC21H33ClO4S
Molecular Weight417.01 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H33ClO4S/c1-26-21(25)14-27-12-6-5-9-16-17(20(24)13-18(16)22)10-11-19(23)15-7-3-2-4-8-15/h15-20,23-24H,2-9,12-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyNPDXQSKNUDQFQF-LASHMREHSA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.01
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate?
The IUPAC name of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate (CID 11189256) is methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate?
The canonical SMILES for methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate is COC(=O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate?
The InChIKey is NPDXQSKNUDQFQF-LASHMREHSA-N. The full InChI is InChI=1S/C21H33ClO4S/c1-26-21(25)14-27-12-6-5-9-16-17(20(24)13-18(16)22)10-11-19(23)15-7-3-2-4-8-15/h15-20,23-24H,2-9,12-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate?
methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate has a molecular weight of 417.01 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetate is sourced from PubChem (CID 11189256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).