methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H30O6S — CID 18624822

IUPACmethyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C(\C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C18H30O6S/c1-16(2,3)24-14(19)12(25(21,22)17(4,5)6)10-11-13(15(20)23-9)18(11,7)8/h10-11,13H,1-9H3/b12-10+
InChIKeyMULLBFYNQQDJEP-ZRDIBKRKSA-N
MW374.50 g/mol
LogP2.87
Rot. Bonds4

About methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 18624822) has the molecular formula C18H30O6S and a molecular weight of 374.50 g/mol. Its IUPAC name is methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID18624822
Molecular FormulaC18H30O6S
Molecular Weight374.50 g/mol
Exact Mass374.18
IUPAC Namemethyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C(\C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C18H30O6S/c1-16(2,3)24-14(19)12(25(21,22)17(4,5)6)10-11-13(15(20)23-9)18(11,7)8/h10-11,13H,1-9H3/b12-10+
InChIKeyMULLBFYNQQDJEP-ZRDIBKRKSA-N
XLogP2.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 18624822) is methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(/C=C(\C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C)C1(C)C.
What is the InChIKey of methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MULLBFYNQQDJEP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H30O6S/c1-16(2,3)24-14(19)12(25(21,22)17(4,5)6)10-11-13(15(20)23-9)18(11,7)8/h10-11,13H,1-9H3/b12-10+.
What are the key properties of methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 18624822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).