6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate

C14H20NO7S- — CID 118070623

IUPAC6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC(S(=O)[O-])C(C)(O2)C1OC
InChIInChI=1S/C14H21NO7S/c1-7(2)13(17)15-6-10(16)21-11-8-5-9(23(18)19)14(3,22-8)12(11)20-4/h8-9,11-12H,1,5-6H2,2-4H3,(H,15,17)(H,18,19)/p-1
InChIKeyIURQYJBYRMXCRN-UHFFFAOYSA-M
MW346.38 g/mol
LogP-0.59
Rot. Bonds6

About 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate

6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate (PubChem CID 118070623) has the molecular formula C14H20NO7S- and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate.

Molecular Properties

Compound Name6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate
PubChem CID118070623
Molecular FormulaC14H20NO7S-
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC(S(=O)[O-])C(C)(O2)C1OC
InChIInChI=1S/C14H21NO7S/c1-7(2)13(17)15-6-10(16)21-11-8-5-9(23(18)19)14(3,22-8)12(11)20-4/h8-9,11-12H,1,5-6H2,2-4H3,(H,15,17)(H,18,19)/p-1
InChIKeyIURQYJBYRMXCRN-UHFFFAOYSA-M
XLogP-0.59
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate
CID 118070692
(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623127
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623205
(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623413
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623291
(4-methyl-5-oxooxolan-3-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186203
(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186340
6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid
CID 118070642
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate
CID 102085887
N-(hydroxymethyl)-2-methylprop-2-enamide;methyl prop-2-enoate
CID 158189106
(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186182
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate
CID 159033018

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
The IUPAC name of 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate (CID 118070623) is 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate.
What is the SMILES notation for 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
The canonical SMILES for 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate is C=C(C)C(=O)NCC(=O)OC1C2CC(S(=O)[O-])C(C)(O2)C1OC.
What is the InChIKey of 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
The InChIKey is IURQYJBYRMXCRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21NO7S/c1-7(2)13(17)15-6-10(16)21-11-8-5-9(23(18)19)14(3,22-8)12(11)20-4/h8-9,11-12H,1,5-6H2,2-4H3,(H,15,17)(H,18,19)/p-1.
What are the key properties of 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate has a molecular weight of 346.38 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate is sourced from PubChem (CID 118070623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).