6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate

C15H22NO6S- — CID 118070692

IUPAC6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC(C(OC)C2C)C1S(=O)[O-]
InChIInChI=1S/C15H23NO6S/c1-7(2)15(18)16-6-11(17)22-13-9-5-10(14(13)23(19)20)12(21-4)8(9)3/h8-10,12-14H,1,5-6H2,2-4H3,(H,16,18)(H,19,20)/p-1
InChIKeyHBQFNRNEOSGOJD-UHFFFAOYSA-M
MW344.41 g/mol
LogP0.14
Rot. Bonds6

About 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate

6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate (PubChem CID 118070692) has the molecular formula C15H22NO6S- and a molecular weight of 344.41 g/mol. Its IUPAC name is 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate.

Molecular Properties

Compound Name6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate
PubChem CID118070692
Molecular FormulaC15H22NO6S-
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC(C(OC)C2C)C1S(=O)[O-]
InChIInChI=1S/C15H23NO6S/c1-7(2)15(18)16-6-11(17)22-13-9-5-10(14(13)23(19)20)12(21-4)8(9)3/h8-10,12-14H,1,5-6H2,2-4H3,(H,16,18)(H,19,20)/p-1
InChIKeyHBQFNRNEOSGOJD-UHFFFAOYSA-M
XLogP0.14
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate
CID 118070623
(4-methyl-5-oxooxolan-3-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186203
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623291
(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
N-(hydroxymethyl)-2-methylprop-2-enamide;methyl prop-2-enoate
CID 158189106
8-methoxy-4,9-dimethyltricyclo[5.2.1.02,6]decane
CID 71411324
N-(4-dimethoxysilylbutyl)-2-methylprop-2-enamide
CID 173192018
N-[2-[methoxy(dimethyl)silyl]ethyl]-2-methylprop-2-enamide
CID 22282767
(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186340
methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 143139267

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate?
The IUPAC name of 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate (CID 118070692) is 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate.
What is the SMILES notation for 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate?
The canonical SMILES for 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate is C=C(C)C(=O)NCC(=O)OC1C2CC(C(OC)C2C)C1S(=O)[O-].
What is the InChIKey of 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate?
The InChIKey is HBQFNRNEOSGOJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO6S/c1-7(2)15(18)16-6-11(17)22-13-9-5-10(14(13)23(19)20)12(21-4)8(9)3/h8-10,12-14H,1,5-6H2,2-4H3,(H,16,18)(H,19,20)/p-1.
What are the key properties of 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate?
6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate has a molecular weight of 344.41 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate is sourced from PubChem (CID 118070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).