[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate

C19H29ClINO6 — CID 19801101

IUPAC[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
SMILESCOC1C(OC(=O)NC(=O)CCl)CCC(O)(CI)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C19H29ClINO6/c1-11(2)5-6-13-18(3,28-13)16-15(26-4)12(7-8-19(16,25)10-21)27-17(24)22-14(23)9-20/h5,12-13,15-16,25H,6-10H2,1-4H3,(H,22,23,24)
InChIKeyTUDGSYNILHUNOX-UHFFFAOYSA-N
MW529.80 g/mol
LogP2.95
Rot. Bonds7

About [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate

[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (PubChem CID 19801101) has the molecular formula C19H29ClINO6 and a molecular weight of 529.80 g/mol. Its IUPAC name is [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
PubChem CID19801101
Molecular FormulaC19H29ClINO6
Molecular Weight529.80 g/mol
Exact Mass529.07
IUPAC Name[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
SMILESCOC1C(OC(=O)NC(=O)CCl)CCC(O)(CI)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C19H29ClINO6/c1-11(2)5-6-13-18(3,28-13)16-15(26-4)12(7-8-19(16,25)10-21)27-17(24)22-14(23)9-20/h5,12-13,15-16,25H,6-10H2,1-4H3,(H,22,23,24)
InChIKeyTUDGSYNILHUNOX-UHFFFAOYSA-N
XLogP2.95
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (CID 19801101) is [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is COC1C(OC(=O)NC(=O)CCl)CCC(O)(CI)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
The InChIKey is TUDGSYNILHUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClINO6/c1-11(2)5-6-13-18(3,28-13)16-15(26-4)12(7-8-19(16,25)10-21)27-17(24)22-14(23)9-20/h5,12-13,15-16,25H,6-10H2,1-4H3,(H,22,23,24).
What are the key properties of [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate has a molecular weight of 529.80 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 19801101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).