[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium

C27H38ClFNO6S+ — CID 10416683

IUPAC[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium
SMILESCO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@](O)(C[S+](C)Cc2ccc(F)cc2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H37ClFNO6S/c1-17(2)6-11-21-26(3,36-21)24-23(34-4)20(35-25(32)30-22(31)14-28)12-13-27(24,33)16-37(5)15-18-7-9-19(29)10-8-18/h6-10,20-21,23-24,33H,11-16H2,1-5H3/p+1/t20-,21-,23-,24-,26+,27+,37?/m1/s1
InChIKeyHNJHJYNKJABLNS-KVBHHJEISA-O
MW559.12 g/mol
LogP4.10
Rot. Bonds10

About [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium

[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium (PubChem CID 10416683) has the molecular formula C27H38ClFNO6S+ and a molecular weight of 559.12 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium
PubChem CID10416683
Molecular FormulaC27H38ClFNO6S+
Molecular Weight559.12 g/mol
Exact Mass558.21
IUPAC Name[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium
SMILESCO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@](O)(C[S+](C)Cc2ccc(F)cc2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H37ClFNO6S/c1-17(2)6-11-21-26(3,36-21)24-23(34-4)20(35-25(32)30-22(31)14-28)12-13-27(24,33)16-37(5)15-18-7-9-19(29)10-8-18/h6-10,20-21,23-24,33H,11-16H2,1-5H3/p+1/t20-,21-,23-,24-,26+,27+,37?/m1/s1
InChIKeyHNJHJYNKJABLNS-KVBHHJEISA-O
XLogP4.10
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.12
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium?
The IUPAC name of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium (CID 10416683) is [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium.
What is the SMILES notation for [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium?
The canonical SMILES for [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium is CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@](O)(C[S+](C)Cc2ccc(F)cc2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium?
The InChIKey is HNJHJYNKJABLNS-KVBHHJEISA-O. The full InChI is InChI=1S/C27H37ClFNO6S/c1-17(2)6-11-21-26(3,36-21)24-23(34-4)20(35-25(32)30-22(31)14-28)12-13-27(24,33)16-37(5)15-18-7-9-19(29)10-8-18/h6-10,20-21,23-24,33H,11-16H2,1-5H3/p+1/t20-,21-,23-,24-,26+,27+,37?/m1/s1.
What are the key properties of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium?
[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium has a molecular weight of 559.12 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium is sourced from PubChem (CID 10416683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).